NP-MRD: Showing NP-Card for (-)-Withanoside II (NP0073254)

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Record Information

Version

2.0

Created at

2022-04-28 18:32:13 UTC

Updated at

2022-04-28 18:32:13 UTC

NP-MRD ID

NP0073254

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Withanoside II

Description

Withanoside II belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated. (-)-Withanoside II is found in Withania somnifera . (-)-Withanoside II was first documented in 2021 (PMID: 32643552). Based on a literature review very few articles have been published on Withanoside II.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282220322D          

 56 63  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278    1.3777    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9960    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    0.8922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9035    1.6682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4354    2.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1551    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.8134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5596    1.1827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8399    0.4067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6520    0.2615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1202   -0.3692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.3279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4672    2.1038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9990    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    2.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5867    1.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    2.7283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6810    2.6155    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9919    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091    1.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    2.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046    3.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    3.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1873    3.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1327    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200    0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    3.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.1163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.2325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202    0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4323    0.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126   -0.4646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1808   -1.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3687   -0.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0884   -0.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2763   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369   -1.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4611   -1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -1.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9611   -1.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2414   -1.8213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7096   -2.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    9.9899   -3.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8020   -3.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4929   -0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 O   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  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 19  1  6  0  0  0
 17 20  1  6  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 30  1  1  0  0  0
 14 31  1  6  0  0  0
  5 32  1  6  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  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
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
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 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
M  END

     RDKit          3D

118125  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282220322D          

 56 63  0  0  1  0            999 V2000
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    4.2763   -0.0289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8050   -1.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -1.5309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9611   -1.0454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2414   -1.8213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7096   -2.4520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   10.8020   -3.3732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535   -1.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8687   -0.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  1  0  0  0
 10 12  1  1  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 25 27  1  0  0  0  0
 21 27  1  0  0  0  0
 24 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 30  1  1  0  0  0
 14 31  1  6  0  0  0
  5 32  1  6  0  0  0
  4 33  1  1  0  0  0
  2 34  1  6  0  0  0
 35 34  1  6  0  0  0
 35 36  1  0  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
 35 40  1  0  0  0  0
 40 41  1  1  0  0  0
 39 42  1  6  0  0  0
 38 43  1  1  0  0  0
 37 44  1  6  0  0  0
 44 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 46 51  1  0  0  0  0
 50 52  1  1  0  0  0
 52 53  1  0  0  0  0
 49 54  1  6  0  0  0
 48 55  1  1  0  0  0
 47 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0073254

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)C[C@H](C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(C)=C(C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O16/c1-15-10-22(53-35(49)16(15)2)17(3)19-6-7-20-26-21(8-9-38(19,20)4)39(5)25(42)11-18(12-40(39,50)34-33(26)56-34)52-37-32(48)30(46)28(44)24(55-37)14-51-36-31(47)29(45)27(43)23(13-41)54-36/h17-34,36-37,41-48,50H,6-14H2,1-5H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,37+,38+,39-,40-/m0/s1

> <INCHI_KEY>
BXRJZGQBQZINGV-LGYZFUPKSA-N

> <FORMULA>
C40H62O16

> <MOLECULAR_WEIGHT>
798.92

> <EXACT_MASS>
798.403785916

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
84.14933559679243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-15-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.8505374846666668

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.38782552045176

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.889731738777918

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0061250718554637

> <JCHEM_POLAR_SURFACE_AREA>
257.81999999999994

> <JCHEM_REFRACTIVITY>
191.63490000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-15-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-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  C   UNK     0       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.889   5.740   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.958  -0.689   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.138   4.882   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.718   3.456   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.244   3.245   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.189   4.461   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.609   5.887   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.554   7.103   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -4.083   6.098   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.714   4.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.824   1.819   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.032   6.519   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.200   5.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.466   0.217   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      10.491   0.852   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      12.007   0.581   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.530  -0.867   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.538  -2.044   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.022  -1.773   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.498  -0.325   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.982  -0.054   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.029  -2.951   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.046  -1.138   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.569  -2.587   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      16.085  -2.858   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.078  -1.680   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      18.594  -1.951   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      19.117  -3.400   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.125  -4.577   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      16.609  -4.306   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.648  -6.026   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      20.164  -6.297   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      20.633  -3.671   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      19.587  -0.774   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      16.555  -0.232   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11   33                                             
CONECT    5    4    6    8   32                                             
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9   16                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11   10                                                       
CONECT   13    9   14   19                                                  
CONECT   14   13   15   17   31                                             
CONECT   15   14   16                                                       
CONECT   16   15    8                                                       
CONECT   17   14   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   13                                                       
CONECT   20   17   21   30                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25   28                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21                                                       
CONECT   28   24                                                            
CONECT   29   23                                                            
CONECT   30   20                                                            
CONECT   31   14                                                            
CONECT   32    5                                                            
CONECT   33    4                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   35   41                                                  
CONECT   41   40                                                            
CONECT   42   39                                                            
CONECT   43   38                                                            
CONECT   44   37   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   56                                                  
CONECT   48   47   49   55                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50   46                                                       
CONECT   52   50   53                                                       
CONECT   53   52                                                            
CONECT   54   49                                                            
CONECT   55   48                                                            
CONECT   56   47                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  126    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₆

Average Mass

798.9200 Da

Monoisotopic Mass

798.40379 Da

IUPAC Name

(6R)-6-[(1S)-1-[(1S,2S,4S,5R,7S,9S,10S,11S,14R,15R,18S)-5,9-dihydroxy-10,14-dimethyl-7-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-oxapentacyclo[9.7.0.0^{2,4}.0^{5,10}.0^{14,18}]octadecan-15-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)C[C@H](C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC(C)=C(C)C(=O)O1

InChI Identifier

InChI=1S/C40H62O16/c1-15-10-22(53-35(49)16(15)2)17(3)19-6-7-20-26-21(8-9-38(19,20)4)39(5)25(42)11-18(12-40(39,50)34-33(26)56-34)52-37-32(48)30(46)28(44)24(55-37)14-51-36-31(47)29(45)27(43)23(13-41)54-36/h17-34,36-37,41-48,50H,6-14H2,1-5H3/t17-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32+,33-,34-,36+,37+,38+,39-,40-/m0/s1

InChI Key

BXRJZGQBQZINGV-LGYZFUPKSA-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
Withania somnifera	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolide glycosides and derivatives. These are withanolides in which at least one hydroxyl group is glycosylated.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolide glycosides and derivatives

Alternative Parents

Substituents

Withanolide-glycoside
Diterpene glycoside
Steroidal glycoside
Diterpenoid
Diterpene lactone
Terpene glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Oxepane
Dihydropyranone
Pyran
Oxane
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	-1.1	ALOGPS
logP	-0.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	257.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	191.63 m³·mol⁻¹	ChemAxon
Polarizability	84.15 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	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033490

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

101168811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tripathi MK, Singh P, Sharma S, Singh TP, Ethayathulla AS, Kaur P: Identification of bioactive molecule from Withania somnifera (Ashwagandha) as SARS-CoV-2 main protease inhibitor. J Biomol Struct Dyn. 2021 Sep;39(15):5668-5681. doi: 10.1080/07391102.2020.1790425. Epub 2020 Jul 8. [PubMed:32643552 ]

Showing NP-Card for (-)-Withanoside II (NP0073254)

MOL for NP0073254 ((-)-Withanoside II)

3D MOL for NP0073254 ((-)-Withanoside II)

3D SDF for NP0073254 ((-)-Withanoside II)

3D-SDF for NP0073254 ((-)-Withanoside II)

PDB for NP0073254 ((-)-Withanoside II)

3D PDB for NP0073254 ((-)-Withanoside II)

SMILES for NP0073254 ((-)-Withanoside II)

INCHI for NP0073254 ((-)-Withanoside II)

Structure for NP0073254 ((-)-Withanoside II)

3D Structure for NP0073254 ((-)-Withanoside II)