NP-MRD: Showing NP-Card for Assamsaponin C (NP0070910)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-28 16:19:30 UTC

Updated at

2022-04-28 16:19:30 UTC

NP-MRD ID

NP0070910

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Assamsaponin C

Description

Assamsaponin C belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Assamsaponin C is found in Camellia sinensis and Camellia sinensis var.assamica PIERRE . It was first documented in 2005 (PMID: 16327189). Based on a literature review a small amount of articles have been published on Assamsaponin C (PMID: 33069529) (PMID: 23266730).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218192D          

 86 94  0  0  1  0            999 V2000
    9.1578   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1578   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3328   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9203   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3328   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6828   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -0.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8341    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2078   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3828   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3540    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -2.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1453   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -3.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -3.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4953   -2.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4953   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7422   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9797   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5672   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284   -3.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -2.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -3.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -5.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0703   -3.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6578   -3.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9576   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1919   -2.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2781   -3.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0318   -3.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8247   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -3.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -5.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8575   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  1  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
 33 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  6  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 52 64  1  6  0  0  0
 51 65  1  6  0  0  0
 32 66  1  1  0  0  0
 31 67  1  6  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 20 70  1  6  0  0  0
 11 71  1  6  0  0  0
  4 72  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
  3 77  1  1  0  0  0
  2 78  1  6  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 81 84  1  0  0  0  0
  1 85  1  0  0  0  0
  1 86  1  0  0  0  0
M  END

     RDKit          3D

176184  0  0  0  0  0  0  0  0999 V2000
   15.6109    0.5562   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2923    0.3968   -0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    0.6502   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1634    1.1200    1.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9055    0.4609   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9652    0.0589   -2.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6445    0.6975   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4367    0.5031   -1.1303 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6391   -0.6097   -0.5510 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0346   -1.2798   -1.6150 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6222   -0.1841    0.4877 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3765    0.2934    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -0.8092    2.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9679   -0.6580    3.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8106   -1.7113    3.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9445    0.4821    3.8827 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    0.8249   -0.0825 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2379    1.5592   -1.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7039    1.7660   -1.3777 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9480    2.2185   -2.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1933    2.9575   -0.5807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3160    0.3986   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943    1.0765   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1672    0.8152   -1.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.0235   -0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0327    0.3443   -0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7457    1.7227    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3346    0.1225   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -1.2276   -1.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4589   -1.3260   -0.6825 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4860   -0.4582   -1.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098   -1.1313   -1.5629 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8041   -0.9892   -2.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3340    0.1967   -3.3467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3288    0.9241   -4.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2084    0.4098   -4.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6067    2.1556   -4.7112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6711    1.0625   -2.1787 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3897    2.1698   -2.6871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6543    0.2810   -1.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.1071    1.1865   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3677    1.6467   -0.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4290    3.0344   -0.7722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6866    3.7014    0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4979    3.6080    1.5005 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.9021    4.2539    2.5647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6989    2.1624    1.9026 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5751    1.5671    2.4109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2791    1.3989    0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.5413    1.9577    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5920    1.1044    0.7121 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.2180    0.9580   -0.5516 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4755    2.2602   -0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7041    2.7605   -0.2508 C   0  0  1  0  0  0  0  0  0  0  0  0
  -13.8062    2.7569   -1.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9643    1.8339    0.9172 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.8877    2.3830    1.8210 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6410    1.6604    1.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8601    0.7396    2.6693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8588   -0.8738   -0.7636 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6367   -2.0521   -0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7951   -2.6967    0.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2141   -3.9644    0.3761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7576   -4.8706   -0.4963 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1719   -4.7575   -1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7891   -5.7182   -2.6913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2488   -4.9248   -0.5108 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6921   -5.5260   -1.6800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9221   -3.5791   -0.4093 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7162   -2.8623   -1.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2307   -2.8492    0.7481 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2819   -3.7254    1.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.9896    0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6997    0.0916    1.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0928   -2.2334    1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -2.3031    2.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606   -0.7497    0.6383 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1928   -0.6438    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741   -0.9190    1.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.0849    0.7439 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5627    1.2748    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6268   -0.7442    0.3104 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2760   -1.9102   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -1.1662    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871   -1.4108    0.9477 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0299   -2.3528   -0.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5201    0.5769    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2037    1.3817   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1954   -0.3819   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2699    0.0515   -1.7612 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.4229    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1317    1.2735    1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7284    2.0761    1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8247    0.1412   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3361   -1.3274   -0.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7026   -1.3741   -2.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6805    0.5374    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0881    1.0891    1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8177   -1.2720    4.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3758   -2.1769    4.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0036   -2.4919    3.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.6519    0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8008    2.6154   -1.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9089    1.0587   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0154    2.4472   -2.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4027    3.1887   -2.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5905    1.4311   -3.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6015    3.1233    0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    2.7288   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2133    3.8964   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0699    1.9203   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2360    0.3067   -2.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6645    1.7749   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -0.9966   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483    2.4581   -0.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7961    1.9202    1.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3230    1.9526   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    0.8772   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0262    0.2110   -2.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3620   -2.0838   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183   -1.2722   -2.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370   -2.3627   -0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695   -2.2307   -1.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2208    0.0573   -4.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.2873   -5.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7762    1.3767   -1.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9198    1.8329   -3.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4012   -0.0810   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8596    1.1642   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4271    4.7231   -0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7553    3.1137    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5124    4.0238    1.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4581    4.0831    3.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5047    2.1616    2.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6670    1.4615    3.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4016    0.3705    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3112    0.0806    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6556    2.9742   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5767    2.3190   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5977    3.8134    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5249    3.2127   -1.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3433    0.8841    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6156    2.1422    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3701    2.6635    2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8710    1.2070    3.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -0.7986    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2711   -2.1106    1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -5.8866   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0925   -5.0183   -1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3380   -3.7938   -2.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6092   -6.6412   -2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6636   -5.5355    0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5758   -5.1941   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9822   -3.7143   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4173   -2.1956   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7406   -1.9233    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9982   -3.4837    2.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2403    0.6827    0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.7038    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -0.3593    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -3.0828    1.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -1.7046    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -1.4724    2.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    0.2956    2.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8121   -2.0043    1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -0.6358    2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9007    1.4048    2.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4724    2.1180    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.2793    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651   -2.7783   -0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -1.6744   -1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3361   -2.4414   -0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5606   -0.4527    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078   -2.1151    1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -1.8597    1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8126   -2.9188    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  3  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  1
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 11 85  1  0
 85 86  1  0
 85 84  1  0
 84 82  1  0
 82 83  1  6
 82 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  1
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 50 51  1  0
 51 52  1  0
 52 53  1  0
 53 54  1  0
 54 55  1  0
 54 56  1  0
 56 57  1  0
 56 58  1  0
 58 59  1  0
 40 60  1  0
 60 61  1  0
 61 62  1  0
 62 63  1  0
 63 64  1  0
 64 65  1  0
 65 66  1  0
 64 67  1  0
 67 68  1  0
 67 69  1  0
 69 70  1  0
 69 71  1  0
 71 72  1  0
 34 35  1  0
 35 37  1  0
 35 36  2  0
 30 73  1  0
 73 74  1  1
 73 75  1  0
 75 76  2  0
 73 77  1  0
 77 78  1  0
 78 79  1  0
 79 80  1  0
 80 81  1  1
 22 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  6
 19 21  1  0
 19  8  1  0
 17 11  1  0
 80 82  1  0
 80 25  1  0
 77 26  1  0
 60 32  1  0
 71 62  1  0
 49 42  1  0
 58 51  1  0
  1 87  1  0
  1 88  1  0
  1 89  1  0
  2 90  1  0
  4 91  1  0
  4 92  1  0
  4 93  1  0
  8 94  1  6
  9 95  1  1
 10 96  1  0
 12 97  1  0
 12 98  1  0
 15 99  1  0
 15100  1  0
 15101  1  0
 85175  1  1
 86176  1  0
 84173  1  0
 84174  1  0
 83170  1  0
 83171  1  0
 83172  1  0
 23111  1  0
 24112  1  0
 24113  1  0
 25114  1  6
 27115  1  0
 27116  1  0
 27117  1  0
 28118  1  0
 28119  1  0
 29120  1  0
 29121  1  0
 30122  1  1
 32123  1  6
 34124  1  6
 38126  1  1
 39127  1  0
 40128  1  6
 42129  1  6
 44130  1  0
 44131  1  0
 45132  1  6
 46133  1  0
 47134  1  1
 48135  1  0
 49136  1  1
 51137  1  1
 53138  1  0
 53139  1  0
 54140  1  1
 55141  1  0
 56142  1  6
 57143  1  0
 58144  1  1
 59145  1  0
 60146  1  1
 62147  1  1
 64148  1  1
 65149  1  0
 65150  1  0
 66151  1  0
 67152  1  1
 68153  1  0
 69154  1  1
 70155  1  0
 71156  1  1
 72157  1  0
 37125  1  0
 74158  1  0
 74159  1  0
 74160  1  0
 75161  1  0
 77162  1  6
 78163  1  0
 78164  1  0
 79165  1  0
 79166  1  0
 81167  1  0
 81168  1  0
 81169  1  0
 17102  1  1
 18103  1  0
 18104  1  0
 20105  1  0
 20106  1  0
 20107  1  0
 21108  1  0
 21109  1  0
 21110  1  0
M  END


  Mrv1652304282218192D          

 86 94  0  0  1  0            999 V2000
    9.1578   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1578   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3328   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9203   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3328   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0953   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6828   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8578   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8578   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6828   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0953   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203   -0.0505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8341    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2703   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2078   -0.7650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2078   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3828   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3540    0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256    0.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -2.1939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1453   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -3.6228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -3.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4953   -2.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4953   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -1.4794    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7422   -0.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.7650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9797   -1.4794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5672   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422   -2.1939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8284   -3.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -2.2801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -2.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -3.6228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3297   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -5.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -5.0518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0703   -3.9992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6578   -3.2848    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9576   -2.5401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8594   -2.3401    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1919   -2.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2781   -3.6455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0318   -3.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8247   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6130   -2.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533   -3.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0986   -3.5593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -5.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328   -5.0518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   -2.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7716    0.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    0.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7453    1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703    1.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3328    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5703   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -1.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8078   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -0.0505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6328   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8703   -0.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1866   -3.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8575   -2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  1  0  0  0
 12 16  1  1  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 24 27  1  6  0  0  0
 23 28  1  6  0  0  0
 29 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  1  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  6  0  0  0
 40 43  1  1  0  0  0
 39 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
 33 47  1  6  0  0  0
 48 47  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  1  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 55 60  1  0  0  0  0
 58 61  1  6  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 52 64  1  6  0  0  0
 51 65  1  6  0  0  0
 32 66  1  1  0  0  0
 31 67  1  6  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 20 70  1  6  0  0  0
 11 71  1  6  0  0  0
  4 72  1  6  0  0  0
 72 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
  3 77  1  1  0  0  0
  2 78  1  6  0  0  0
 78 79  1  0  0  0  0
 79 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  2  0  0  0  0
 82 83  1  0  0  0  0
 81 84  1  0  0  0  0
  1 85  1  0  0  0  0
  1 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0070910

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1

> <INCHI_KEY>
RPFAABJEBARVGF-GNLYRNSFSA-N

> <FORMULA>
C59H90O27

> <MOLECULAR_WEIGHT>
1231.342

> <EXACT_MASS>
1230.566947638

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
176

> <JCHEM_AVERAGE_POLARIZABILITY>
128.62997039390487

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
-1.0735077723333313

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612220512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
423.57000000000005

> <JCHEM_REFRACTIVITY>
289.28920000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      17.095  -4.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.865  -2.762   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.095  -1.428   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.555  -1.428   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.785  -2.762   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.555  -4.095   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.245  -2.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.475  -4.095   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.935  -4.095   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.165  -2.762   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.935  -1.428   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.475  -1.428   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.245  -0.094   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.785  -0.094   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.624   1.437   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.705  -0.094   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.165  -0.094   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.625  -0.094   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.855  -1.428   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.625  -2.762   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.855  -4.095   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.315  -4.095   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.545  -2.762   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.315  -1.428   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.261   0.111   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.901   0.834   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.009  -0.612   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.005  -2.762   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.235  -4.095   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.005  -5.429   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.235  -6.763   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.695  -6.763   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.925  -5.429   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.695  -4.095   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.925  -2.762   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.615  -2.762   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -1.385  -1.428   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.925  -1.428   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.695  -2.762   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.925  -4.095   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.385  -4.095   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.546  -5.627   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -4.457  -4.256   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -5.235  -2.762   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.695  -0.094   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.925   1.239   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.615  -5.429   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.385  -6.763   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.615  -8.096   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.385  -9.430   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.925  -9.430   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -3.864  -7.465   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.094  -6.132   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.654  -4.742   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -5.337  -4.368   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.092  -5.273   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.253  -6.805   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.659  -7.431   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -7.139  -7.136   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.744  -4.995   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -6.446  -6.107   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -5.784  -6.644   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -5.632  -5.273   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.235  -8.096   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -3.695 -10.764   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.925  -8.096   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       4.005  -8.096   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       3.235  -9.430   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       5.545  -8.096   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       9.395  -4.095   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      10.774   0.104   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      16.325  -0.094   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      15.555   1.239   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      16.325   2.573   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      17.865   2.573   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      15.555   3.907   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      17.865  -0.094   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      19.405  -2.762   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0      20.175  -1.428   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      19.405  -0.094   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      21.715  -1.428   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      22.485  -0.094   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      24.025  -0.094   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      22.485  -2.762   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      17.148  -5.634   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      18.401  -4.911   0.000  0.00  0.00           C+0
CONECT    1    2    6   85   86                                             
CONECT    2    1    3   78                                                  
CONECT    3    2    4   77                                                  
CONECT    4    3    5   14   72                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   20                                                  
CONECT   11   10   12   17   71                                             
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21   70                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   19   25   27                                             
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24                                                            
CONECT   28   23   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   67                                                  
CONECT   32   31   33   66                                                  
CONECT   33   32   34   47                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45                                                            
CONECT   47   33   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   65                                                  
CONECT   52   51   53   64                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   52                                                            
CONECT   65   51                                                            
CONECT   66   32                                                            
CONECT   67   31   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   20                                                            
CONECT   71   11                                                            
CONECT   72    4   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74                                                            
CONECT   77    3                                                            
CONECT   78    2   79                                                       
CONECT   79   78   80   81                                                  
CONECT   80   79                                                            
CONECT   81   79   82   84                                                  
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   81                                                            
CONECT   85    1                                                            
CONECT   86    1                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₉₀O₂₇

Average Mass

1231.3420 Da

Monoisotopic Mass

1230.56695 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI Identifier

InChI=1S/C59H90O27/c1-10-24(2)49(76)86-47-46(73)59(23-79-25(3)62)27(17-54(47,4)5)26-11-12-32-55(6)15-14-34(56(7,22-61)31(55)13-16-57(32,8)58(26,9)18-33(59)65)81-53-45(85-51-40(71)38(69)37(68)30(19-60)80-51)42(41(72)43(83-53)48(74)75)82-52-44(36(67)29(64)21-78-52)84-50-39(70)35(66)28(63)20-77-50/h10-11,22,27-47,50-53,60,63-73H,12-21,23H2,1-9H3,(H,74,75)/b24-10+/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53+,55-,56-,57+,58+,59-/m0/s1

InChI Key

RPFAABJEBARVGF-GNLYRNSFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Camellia sinensis	LOTUS Database	35616633
Camellia sinensis var.assamica PIERRE	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Enoate ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid
Acetal
Oxacycle
Carboxylic acid derivative
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Organooxygen compound
Carbonyl group
Primary alcohol
Aldehyde
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.84	ALOGPS
logP	-1.1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	423.57 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	289.29 m³·mol⁻¹	ChemAxon
Polarizability	128.63 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029752

Chemspider ID

103882928

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

100999234

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tang Y, He X, Sun J, Liu G, Li C, Li L, Sheng J, Zhou Z, Xin M, Ling D, Yi P, Zheng F, Li J, Li Z, Yang Y, Tang J, Chen X: Comprehensive evaluation on tailor-made deep eutectic solvents (DESs) in extracting tea saponins from seed pomace of Camellia oleifera Abel. Food Chem. 2021 Apr 16;342:128243. doi: 10.1016/j.foodchem.2020.128243. Epub 2020 Sep 30. [PubMed:33069529 ]
Li N, Ma ZJ, Chu Y, Wang Y, Li X: Phytochemical analysis of the triterpenoids with cytotoxicity and QR inducing properties from the total tea seed saponin of Camellia sinensis. Fitoterapia. 2013 Jan;84:321-5. doi: 10.1016/j.fitote.2012.12.022. Epub 2012 Dec 22. [PubMed:23266730 ]
Yoshikawa M, Morikawa T, Li N, Nagatomo A, Li X, Matsuda H: Bioactive saponins and glycosides. XXIII. Triterpene saponins with gastroprotective effect from the seeds of Camellia sinensis--theasaponins E3, E4, E5, E6, and E7. Chem Pharm Bull (Tokyo). 2005 Dec;53(12):1559-64. doi: 10.1248/cpb.53.1559. [PubMed:16327189 ]

Showing NP-Card for Assamsaponin C (NP0070910)

MOL for NP0070910 (Assamsaponin C)

3D MOL for NP0070910 (Assamsaponin C)

3D SDF for NP0070910 (Assamsaponin C)

3D-SDF for NP0070910 (Assamsaponin C)

PDB for NP0070910 (Assamsaponin C)

3D PDB for NP0070910 (Assamsaponin C)

SMILES for NP0070910 (Assamsaponin C)

INCHI for NP0070910 (Assamsaponin C)

Structure for NP0070910 (Assamsaponin C)

3D Structure for NP0070910 (Assamsaponin C)