NP-MRD: Showing NP-Card for Bugbanoside F (NP0025678)

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Record Information

Version

1.0

Created at

2021-06-19 17:44:31 UTC

Updated at

2021-06-29 23:50:46 UTC

NP-MRD ID

NP0025678

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bugbanoside F

Provided By

JEOL Database JEOL Logo

Description

Bugbanoside F is found in Cimicifuga simplex and Cimicifuga simplex WORMSK. . It was first documented in 2001 (Kusano, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119443D          

 99106  0  0  0  0            999 V2000
    1.5702    1.0165    5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.2227    5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -1.2945    6.3102 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1119   -2.3443    5.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6245   -2.9915    4.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.9472    3.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0904   -1.3813    3.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.6968    5.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6834   -2.5489    5.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1039   -2.7793    6.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -3.8842    4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -1.7834    4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.9503    3.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2579   -0.3622    2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9175    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.1443    2.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2958    1.8484    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4581    0.6508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0203    0.2574   -0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3409    0.0682   -1.0613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1331    0.5093   -1.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    1.9401   -2.3431 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6202    2.0629   -3.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1045    1.1172   -4.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4802    1.2648   -6.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.0120   -6.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5505    3.3564   -6.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    4.2532   -6.9277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4557    4.4158   -8.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821    4.7149   -8.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    3.1466   -9.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4900    3.0648  -10.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.9214   -8.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0659    0.7298   -9.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.3749   -4.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -1.2249   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.8953   -4.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.4873   -2.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5837   -1.9322   -2.2436 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9884   -1.9945   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.9886    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.0097    1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6766   -0.2333    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.3741    2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7253   -3.0991    1.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.9023    5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    1.2145    6.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.9470    4.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.1147    5.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -1.8425    6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.8182    7.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -3.0890    6.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7540    5.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -3.4155    7.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -3.2502    6.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -1.8270    7.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -3.7326    3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -4.4289    4.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -4.5276    5.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -1.4549    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.6429    4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -0.6435    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -0.5096    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -2.0082    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.5673    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.7928    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    2.1085    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.0620    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.9359   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.7869   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.6159   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    2.2840   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    3.0992   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.8675   -3.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.3959   -4.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.5244   -6.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    3.9083   -6.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    5.2251   -6.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    5.2615   -8.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    4.4370   -9.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    3.1840   -9.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.1440  -10.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    1.8634   -8.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -0.0153   -8.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.1005   -6.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7980   -2.2941   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9260   -0.9383   -5.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.9638   -4.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1339   -0.3722   -3.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294   -0.7733   -5.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6122   -0.1619   -2.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3821   -2.4358   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.5201   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -2.8736   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.1545    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.8712    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.6307    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -3.0449    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -3.8433    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
 44  6  1  0  0  0  0
 13 14  1  0  0  0  0
 21 19  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 19 41  1  0  0  0  0
 35 38  1  0  0  0  0
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 42 43  1  6  0  0  0
 21 38  1  0  0  0  0
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 21 20  1  0  0  0  0
  9 12  1  6  0  0  0
 24 35  1  0  0  0  0
  4 52  1  1  0  0  0
 42 44  1  0  0  0  0
  8 53  1  1  0  0  0
 26 25  1  0  0  0  0
 30 80  1  0  0  0  0
 26 76  1  6  0  0  0
 29 79  1  1  0  0  0
 31 81  1  6  0  0  0
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 33 83  1  1  0  0  0
 34 84  1  0  0  0  0
 28 77  1  0  0  0  0
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  3 50  1  0  0  0  0
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M  END

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
    1.5702    1.0165    5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.2227    5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -1.2945    6.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.3443    5.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6245   -2.9915    4.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.9472    3.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0904   -1.3813    3.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.6968    5.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6834   -2.5489    5.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1039   -2.7793    6.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -3.8842    4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -1.7834    4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.9503    3.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2579   -0.3622    2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9175    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.1443    2.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2958    1.8484    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4581    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.2574   -0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3409    0.0682   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8703   -1.2249   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5599   -0.4873   -2.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5837   -1.9322   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.9945   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.9886    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.0097    1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6766   -0.2333    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.3741    2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7253   -3.0991    1.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.9023    5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192119443D          

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  4  5  1  0  0  0  0
  8  7  1  0  0  0  0
 21 20  1  0  0  0  0
  9 12  1  6  0  0  0
 24 35  1  0  0  0  0
  4 52  1  1  0  0  0
 42 44  1  0  0  0  0
  8 53  1  1  0  0  0
 26 25  1  0  0  0  0
 30 80  1  0  0  0  0
 26 76  1  6  0  0  0
 29 79  1  1  0  0  0
 31 81  1  6  0  0  0
 32 82  1  0  0  0  0
 33 83  1  1  0  0  0
 34 84  1  0  0  0  0
 28 77  1  0  0  0  0
 28 78  1  0  0  0  0
  3 50  1  0  0  0  0
  3 51  1  0  0  0  0
 23 73  1  0  0  0  0
 23 74  1  0  0  0  0
 24 75  1  6  0  0  0
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 38 91  1  6  0  0  0
 39 92  1  0  0  0  0
 39 93  1  0  0  0  0
 40 94  1  0  0  0  0
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 37 89  1  0  0  0  0
 37 90  1  0  0  0  0
 45 99  1  0  0  0  0
 12 60  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025678

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]45C(=C([H])C([H])([H])[C@]6([H])[C@]4(C5([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17+,18-,19+,21+,22+,23+,24-,25+,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
BMKNOSRJCLLJRG-QVEDNBFFSA-N

> <FORMULA>
C35H54O10

> <MOLECULAR_WEIGHT>
634.807

> <EXACT_MASS>
634.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.23806882347904

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-{[(1S,2R,3S,7R,9S,12R,14S,16S,17R,18S,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.3470401356666675

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.788274437116208

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.1325956250729

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9597746885434937

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
161.86090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-{[(1S,2R,3S,7R,9S,12R,14S,16S,17R,18S,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99106  0  0  0  0  0  0  0  0999 V2000
    1.5702    1.0165    5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.2227    5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -1.2945    6.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.3443    5.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6245   -2.9915    4.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.9472    3.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0904   -1.3813    3.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.6968    5.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6834   -2.5489    5.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1039   -2.7793    6.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -3.8842    4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -1.7834    4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2579   -0.3622    2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9175    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13  2  1  0
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  6  7  1  6
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 22 72  1  0
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 20 70  1  0
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 15 62  1  0
 15 63  1  0
 15 64  1  0
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 17 66  1  0
 10 54  1  0
 10 55  1  0
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 36 86  1  0
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 37 88  1  0
 37 89  1  0
 37 90  1  0
 45 99  1  0
 12 60  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       1.570   1.016   5.350  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.689  -0.223   5.237  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.072  -1.295   6.310  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.112  -2.344   5.838  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.625  -2.991   4.643  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.803  -1.947   3.678  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.090  -1.381   3.956  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.390  -1.697   5.336  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.683  -2.549   5.412  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.104  -2.779   6.866  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.622  -3.884   4.672  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.736  -1.783   4.796  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.639  -0.950   3.885  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.258  -0.362   2.470  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.207  -0.918   2.247  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.162   1.144   2.173  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.296   1.848   2.665  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.032   1.458   0.651  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.020   0.257  -0.319  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.341   0.068  -1.061  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.133   0.509  -1.845  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.076   1.940  -2.343  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.620   2.063  -3.757  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.105   1.117  -4.717  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.480   1.265  -6.019  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.332   2.012  -6.930  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.551   3.356  -6.494  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.470   4.253  -6.928  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.456   4.416  -8.452  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.782   4.715  -8.903  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.061   3.147  -9.144  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.490   3.065 -10.470  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.332   1.921  -8.325  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.066   0.730  -9.026  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.005  -0.375  -4.261  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.870  -1.225  -5.223  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.446  -0.895  -4.383  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.560  -0.487  -2.796  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.584  -1.932  -2.244  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.988  -1.994  -0.803  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.752  -0.989   0.062  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.327  -1.010   1.484  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.677  -0.233   1.338  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.609  -2.374   2.199  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.725  -3.099   1.688  0.00  0.00           O+0
HETATM   46  H   UNK     0       1.018   1.902   5.021  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.851   1.214   6.390  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.488   0.947   4.763  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.329   0.115   5.481  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.153  -1.843   6.559  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.412  -0.818   7.237  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.265  -3.089   6.623  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.597  -0.754   5.855  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.396  -3.416   7.405  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.093  -3.250   6.915  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.193  -1.827   7.401  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.498  -3.733   3.598  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.568  -4.429   4.783  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.819  -4.528   5.043  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.364  -1.455   3.952  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.195  -1.643   4.101  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.845  -0.644   3.098  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.718  -0.510   1.377  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.228  -2.008   2.153  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.701   1.567   2.702  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.176   2.793   2.465  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.858   2.108   0.335  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.876   2.062   0.530  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.732  -0.936  -1.183  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.141   0.787  -0.909  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.649   2.616  -1.699  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.965   2.284  -2.316  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.512   3.099  -4.096  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.699   1.867  -3.772  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.168   1.396  -4.745  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.313   1.524  -6.979  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.445   3.908  -6.561  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.291   5.225  -6.455  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.177   5.261  -8.742  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.790   4.437  -9.845  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.152   3.184  -9.250  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.314   2.144 -10.755  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.425   1.863  -8.240  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.219  -0.015  -8.462  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.554  -1.101  -6.265  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.798  -2.294  -4.999  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.926  -0.938  -5.161  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.514  -1.964  -4.156  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.134  -0.372  -3.714  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.829  -0.773  -5.403  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.612  -0.162  -2.830  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.382  -2.436  -2.347  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.310  -2.520  -2.817  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.550  -2.874  -0.501  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.059   0.155   2.283  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.456  -0.871   0.905  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.605   0.631   0.668  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.746  -3.045   2.113  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.862  -3.843   2.299  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3   13    1   49                                             
CONECT    3    2    4   50   51                                             
CONECT    4    3    8    5   52                                             
CONECT    5    6    4                                                       
CONECT    6   44   13    7    5                                             
CONECT    7    6    8                                                       
CONECT    8    4    9    7   53                                             
CONECT    9    8   10   11   12                                             
CONECT   10    9   54   55   56                                             
CONECT   11    9   57   58   59                                             
CONECT   12    9   60                                                       
CONECT   13   14    6    2   61                                             
CONECT   14   13   15   16   42                                             
CONECT   15   14   62   63   64                                             
CONECT   16   17   14   18   65                                             
CONECT   17   16   66                                                       
CONECT   18   19   16   67   68                                             
CONECT   19   21   41   18   20                                             
CONECT   20   19   21   69   70                                             
CONECT   21   19   22   38   20                                             
CONECT   22   21   23   71   72                                             
CONECT   23   24   22   73   74                                             
CONECT   24   23   25   35   75                                             
CONECT   25   24   26                                                       
CONECT   26   33   27   25   76                                             
CONECT   27   28   26                                                       
CONECT   28   29   27   77   78                                             
CONECT   29   31   28   30   79                                             
CONECT   30   29   80                                                       
CONECT   31   32   33   29   81                                             
CONECT   32   31   82                                                       
CONECT   33   34   26   31   83                                             
CONECT   34   33   84                                                       
CONECT   35   38   36   37   24                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   88   89   90                                             
CONECT   38   39   35   21   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   41   94                                                  
CONECT   41   40   19   42                                                  
CONECT   42   43   41   14   44                                             
CONECT   43   42   95   96   97                                             
CONECT   44    6   45   42   98                                             
CONECT   45   44   99                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    8                                                            
CONECT   54   10                                                            
CONECT   55   10                                                            
CONECT   56   10                                                            
CONECT   57   11                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   12                                                            
CONECT   61   13                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   20                                                            
CONECT   70   20                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   43                                                            
CONECT   96   43                                                            
CONECT   97   43                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  212    0
END

RDKit          3D

99106  0  0  0  0  0  0  0  0999 V2000
    1.5702    1.0165    5.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.2227    5.2371 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0723   -1.2945    6.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -2.3443    5.8376 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6245   -2.9915    4.6431 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -1.9472    3.6775 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0904   -1.3813    3.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904   -1.6968    5.3358 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6834   -2.5489    5.4116 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1039   -2.7793    6.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222   -3.8842    4.6723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7359   -1.7834    4.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.9503    3.8851 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2579   -0.3622    2.4698 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2070   -0.9175    2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620    1.1443    2.1734 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2958    1.8484    2.6651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    1.4581    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0203    0.2574   -0.3188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3409    0.0682   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331    0.5093   -1.8452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0761    1.9401   -2.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.0629   -3.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.1172   -4.7174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4802    1.2648   -6.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3318    2.0120   -6.9298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5505    3.3564   -6.4940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    4.2532   -6.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    4.4158   -8.4520 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7821    4.7149   -8.9035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    3.1466   -9.1440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4900    3.0648  -10.4695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3321    1.9214   -8.3251 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0659    0.7298   -9.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.3749   -4.2612 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8703   -1.2249   -5.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463   -0.8953   -4.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5599   -0.4873   -2.7957 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5837   -1.9322   -2.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884   -1.9945   -0.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.9886    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3267   -1.0097    1.4841 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6766   -0.2333    1.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088   -2.3741    2.1994 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7253   -3.0991    1.6876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    1.9023    5.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512    1.2145    6.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880    0.9470    4.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3289    0.1147    5.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1530   -1.8425    6.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121   -0.8182    7.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2647   -3.0890    6.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970   -0.7540    5.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3959   -3.4155    7.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0928   -3.2502    6.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -1.8270    7.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4980   -3.7326    3.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5678   -4.4289    4.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -4.5276    5.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3641   -1.4549    3.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -1.6429    4.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8447   -0.6435    3.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182   -0.5096    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2278   -2.0082    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.5673    2.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764    2.7928    2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    2.1085    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    2.0620    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7323   -0.9359   -1.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1408    0.7869   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.6159   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    2.2840   -2.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5117    3.0992   -4.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992    1.8675   -3.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1678    1.3959   -4.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3135    1.5244   -6.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4449    3.9083   -6.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2913    5.2251   -6.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1774    5.2615   -8.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1519    3.1840   -9.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139    2.1440  -10.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7980   -2.2941   -4.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3821   -2.4358   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3096   -2.5201   -2.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502   -2.8736   -0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0594    0.1545    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4561   -0.8712    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.6307    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7458   -3.0449    2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621   -3.8433    2.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₀

Average Mass

634.8070 Da

Monoisotopic Mass

634.37170 Da

IUPAC Name

(2S,3R,4S,5S)-2-{[(1S,2R,3S,7R,9S,12R,14S,16S,17R,18S,19R,21R,22S)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.0^{1,18}.0^{3,17}.0^{4,14}.0^{7,12}.0^{12,14}]tetracos-4-en-9-yl]oxy}oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]23O[C@]([H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]2([H])[C@@]2(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]45C(=C([H])C([H])([H])[C@]6([H])[C@]4(C5([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]4([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])C6(C([H])([H])[H])C([H])([H])[H])[C@]12C([H])([H])[H])[C@]([H])(O3)C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H54O10/c1-16-12-18-26(30(4,5)41)45-35(44-18)25(16)32(7)21(37)13-34-15-33(34)11-10-22(43-27-24(39)23(38)17(36)14-42-27)29(2,3)19(33)8-9-20(34)31(32,6)28(35)40/h9,16-19,21-28,36-41H,8,10-15H2,1-7H3/t16-,17+,18-,19+,21+,22+,23+,24-,25+,26+,27+,28-,31-,32-,33-,34+,35+/m1/s1

InChI Key

BMKNOSRJCLLJRG-QVEDNBFFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N containg a few drops of D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actaea simplex	JEOL database	Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001)
Cimicifuga simplex WORMSK.	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.15	ALOGPS
logP	1.35	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.13	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	161.86 m³·mol⁻¹	ChemAxon
Polarizability	70.24 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kusano, A., et al. (2001). Kusano, A., et al, Chem. Pharm. Bull. 49, 437 (2001). Chem. Pharm. Bull..

Showing NP-Card for Bugbanoside F (NP0025678)

MOL for NP0025678 (Bugbanoside F)

3D MOL for NP0025678 (Bugbanoside F)

3D SDF for NP0025678 (Bugbanoside F)

3D-SDF for NP0025678 (Bugbanoside F)

PDB for NP0025678 (Bugbanoside F)

3D PDB for NP0025678 (Bugbanoside F)

SMILES for NP0025678 (Bugbanoside F)

INCHI for NP0025678 (Bugbanoside F)

Structure for NP0025678 (Bugbanoside F)

3D Structure for NP0025678 (Bugbanoside F)