NP-MRD: Showing NP-Card for (-)-Sublanceoside L2 (NP0072401)

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Record Information

Version

1.0

Created at

2022-04-28 17:45:10 UTC

Updated at

2022-04-28 17:45:10 UTC

NP-MRD ID

NP0072401

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Sublanceoside L2

Description

(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. (-)-Sublanceoside L2 is found in Cynanchum sublanceolatum and Vincetoxicum sublanceolatum. Based on a literature review very few articles have been published on (4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0⁴,¹³.0⁵,¹⁰.0¹⁹,²²]Docosa-1(21),10-dien-14-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219452D          

 87 97  0  0  1  0            999 V2000
   11.5537   -9.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0490   -8.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.2207   -7.4875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8970   -6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0397   -7.5866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5351   -6.9269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3541   -7.0260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8494   -6.3662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6685   -6.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9922   -7.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4968   -7.8840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6778   -7.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8205   -8.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6395   -8.7419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8112   -7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638   -5.8056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.5061   -9.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7347   -9.4667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4332    1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3552   -1.0202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6789   -1.7791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7171   -0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2786   -2.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0677  -11.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 11 16  1  1  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 22  1  0  0  0  0
 23  1  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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M  END

     RDKit          3D

183193  0  0  0  0  0  0  0  0999 V2000
   -8.7306   -1.3410    2.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8829   -2.2232    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9914   -1.8716    0.3450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.9896   -2.9885    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0398   -2.7653   -0.9529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8450   -2.2932   -0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3910   -3.2913    1.0663 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282219452D          

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M  END
> <DATABASE_ID>
NP0072401

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CCC5=CO[C@@]6(C)OC[C@@H](OC4=O)[C@@H]56)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@H](O)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C61H96O26/c1-26-53(83-46-19-39(70-9)56(29(4)77-46)86-48-21-41(72-11)57(30(5)79-48)87-59-52(67)51(66)50(65)42(23-62)82-59)35(63)17-44(75-26)84-54-28(3)78-47(20-40(54)71-10)85-55-27(2)76-45(18-38(55)69-8)80-37-16-32-13-14-33-34(60(32,6)22-36(37)64)15-12-31-24-73-61(7)49(31)43(25-74-61)81-58(33)68/h13,24,26-30,33-57,59,62-67H,12,14-23,25H2,1-11H3/t26-,27-,28+,29-,30+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55-,56-,57+,59+,60+,61+/m1/s1

> <INCHI_KEY>
SSASJCXIJKAJQX-JBSJMJAJSA-N

> <FORMULA>
C61H96O26

> <MOLECULAR_WEIGHT>
1245.413

> <EXACT_MASS>
1244.618983211

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
183

> <JCHEM_AVERAGE_POLARIZABILITY>
131.85425569542963

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.771365495666666

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.101476458731515

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197614135697235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565219918

> <JCHEM_POLAR_SURFACE_AREA>
313.82

> <JCHEM_REFRACTIVITY>
295.6932

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5R,7R,8R,13R,16S,19R,22R)-7-hydroxy-8-{[(2S,4S,5R,6R)-5-{[(2S,4R,5R,6S)-5-{[(2S,4S,5R,6R)-4-hydroxy-5-{[(2S,4S,5R,6R)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.0^{4,13}.0^{5,10}.0^{19,22}]docosa-1(21),10-dien-14-one

> <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  O   UNK     0      21.567 -17.856   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      22.492 -16.625   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      21.887 -15.208   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      22.812 -13.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.208 -12.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.341 -14.162   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      25.265 -12.930   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      26.794 -13.115   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.719 -11.884   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      29.248 -12.069   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.852 -13.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.927 -14.717   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      27.399 -14.532   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      29.532 -16.133   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.060 -16.318   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      31.381 -13.670   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      30.172 -10.837   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      27.115 -10.467   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.945 -15.578   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      26.474 -15.763   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      27.078 -17.180   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.020 -16.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.038 -17.671   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      19.113 -18.903   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.585 -18.718   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.980 -17.301   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.452 -17.116   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      14.847 -15.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.318 -15.515   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.714 -14.098   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      13.639 -12.867   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      13.035 -11.450   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.959 -10.219   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.355  -8.802   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      14.280  -7.571   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.809  -7.756   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      16.733  -6.524   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      16.129  -5.108   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.600  -4.922   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.996  -3.506   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      14.921  -2.274   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.316  -0.858   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      12.788  -0.673   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.183   0.744   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.655   0.929   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.050   2.345   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.522   2.530   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       7.597   1.299   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.224   1.995   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.409   3.524   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       4.724   1.646   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.799   0.415   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.882  -1.123   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.934  -2.247   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.190  -3.596   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       2.678  -3.304   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.488  -1.776   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0       1.435  -0.652   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       2.180   0.696   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.093  -2.429   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.463  -2.432   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.753  -1.591   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.201  -0.118   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.730  -0.303   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.334  -1.719   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.863  -1.904   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.467  -3.321   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       8.805  -1.534   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.450  -2.459   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.054  -3.876   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      18.583  -4.061   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      19.187  -5.478   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.676  -6.154   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      16.413  -9.172   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      15.488 -10.404   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.092 -11.820   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      11.826  -8.617   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      11.222  -7.201   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      15.168 -13.052   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      15.772 -14.468   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      17.301 -14.653   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      12.394 -16.746   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      17.905 -16.070   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      19.434 -16.255   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      20.358 -15.023   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      19.718 -20.319   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      18.793 -21.551   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3   22                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   19                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    8                                                       
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   11                                                            
CONECT   17   10                                                            
CONECT   18    9                                                            
CONECT   19    6   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19    2                                                       
CONECT   23    1   24   84                                                  
CONECT   24   23   25   86                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   83                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   80                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   79                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   75                                                  
CONECT   34   33   35   77                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   74                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   70                                                  
CONECT   39   38   40   73                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   69                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   66                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   64                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   63                                                  
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   59                                                  
CONECT   53   52   54   57                                                  
CONECT   54   53   55   61                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   53   58   60                                             
CONECT   58   57   59                                                       
CONECT   59   58   52                                                       
CONECT   60   57                                                            
CONECT   61   54   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   48   64                                                  
CONECT   64   63   45   65   68                                             
CONECT   65   64   66                                                       
CONECT   66   65   43   67                                                  
CONECT   67   66                                                            
CONECT   68   64                                                            
CONECT   69   41   70                                                       
CONECT   70   69   38   71                                                  
CONECT   71   70   72                                                       
CONECT   72   71                                                            
CONECT   73   39                                                            
CONECT   74   36   75                                                       
CONECT   75   74   33   76                                                  
CONECT   76   75                                                            
CONECT   77   34   78                                                       
CONECT   78   77                                                            
CONECT   79   31   80                                                       
CONECT   80   79   28   81                                                  
CONECT   81   80                                                            
CONECT   82   29                                                            
CONECT   83   26   84                                                       
CONECT   84   83   23   85                                                  
CONECT   85   84                                                            
CONECT   86   24   87                                                       
CONECT   87   86                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₉₆O₂₆

Average Mass

1245.4130 Da

Monoisotopic Mass

1244.61898 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CCC5=CO[C@@]6(C)OC[C@@H](OC4=O)[C@@H]56)[C@@]3(C)C[C@H]2O)O[C@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O[C@H]2C[C@H](O)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@@H](OC)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)[C@H](C)O1

InChI Identifier

InChI=1S/C61H96O26/c1-26-53(83-46-19-39(70-9)56(29(4)77-46)86-48-21-41(72-11)57(30(5)79-48)87-59-52(67)51(66)50(65)42(23-62)82-59)35(63)17-44(75-26)84-54-28(3)78-47(20-40(54)71-10)85-55-27(2)76-45(18-38(55)69-8)80-37-16-32-13-14-33-34(60(32,6)22-36(37)64)15-12-31-24-73-61(7)49(31)43(25-74-61)81-58(33)68/h13,24,26-30,33-57,59,62-67H,12,14-23,25H2,1-11H3/t26-,27-,28+,29-,30+,33-,34+,35+,36-,37-,38+,39+,40-,41-,42-,43-,44+,45+,46+,47+,48+,49-,50+,51+,52-,53+,54-,55-,56-,57+,59+,60+,61+/m1/s1

InChI Key

SSASJCXIJKAJQX-JBSJMJAJSA-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
Cynanchum sublanceolatum	Plant	KNApSAcK
Vincetoxicum sublanceolatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
Furofuran
Ketal
Oxane
Tetrahydrofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxide
Hydrocarbon derivative
Primary alcohol
Carbonyl group
Alcohol
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	1.58	ALOGPS
logP	2.77	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	313.82 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	295.69 m³·mol⁻¹	ChemAxon
Polarizability	131.85 Å³	ChemAxon
Number of Rings	11	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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162902713

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Sublanceoside L2 (NP0072401)

MOL for NP0072401 ((-)-Sublanceoside L2)

3D MOL for NP0072401 ((-)-Sublanceoside L2)

3D SDF for NP0072401 ((-)-Sublanceoside L2)

3D-SDF for NP0072401 ((-)-Sublanceoside L2)

PDB for NP0072401 ((-)-Sublanceoside L2)

3D PDB for NP0072401 ((-)-Sublanceoside L2)

SMILES for NP0072401 ((-)-Sublanceoside L2)

INCHI for NP0072401 ((-)-Sublanceoside L2)

Structure for NP0072401 ((-)-Sublanceoside L2)

3D Structure for NP0072401 ((-)-Sublanceoside L2)