NP-MRD: Showing NP-Card for Withanoside IV (NP0139381)

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Record Information

Version

2.0

Created at

2022-06-29 19:51:59 UTC

Updated at

2022-06-29 19:51:59 UTC

NP-MRD ID

NP0139381

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Withanoside IV

Description

Withanoside IV 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 IV is found in Withania somnifera. Withanoside IV was first documented in 2021 (PMID: 34510772). Based on a literature review a small amount of articles have been published on Withanoside IV (PMID: 35268576) (PMID: 35714107).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292221522D          

 55 61  0  0  1  0            999 V2000
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    6.6175   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.2939   -0.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
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  7  8  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  1  0  0  0
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 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 29 28  1  1  0  0  0
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  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

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M  END


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  2  8  1  0  0  0  0
  7  9  1  1  0  0  0
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 11  9  1  6  0  0  0
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 31 49  1  1  0  0  0
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 24 51  1  1  0  0  0
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 15 53  1  6  0  0  0
  3 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0139381

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[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(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1

> <INCHI_KEY>
VUQQGHSDHGOYRH-IFUSOADVSA-N

> <FORMULA>
C40H62O15

> <MOLECULAR_WEIGHT>
782.921

> <EXACT_MASS>
782.408871296

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7156594809124

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-5-{[(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}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
-0.60

> <JCHEM_LOGP>
-0.3946444400000001

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43051185423925

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.909568744645007

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422322401

> <JCHEM_POLAR_SURFACE_AREA>
245.28999999999996

> <JCHEM_REFRACTIVITY>
193.63920000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-[(1S,2R,3S,5R,10S,11S,14R,15S)-3-hydroxy-2,15-dimethyl-5-{[(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}tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-14-yl]ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0      14.094   1.794   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.513   0.368   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      14.458  -0.848   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      14.823  -3.490   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      12.353  -2.485   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.988   0.157   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.221   2.761   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.737   3.032   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.261   4.480   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.268   5.657   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.752   5.386   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -1.229   3.938   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.759   6.564   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.282   8.012   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.290   9.189   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.813  10.638   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.180  11.815   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.696  11.544   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.219  10.096   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.226   8.918   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.735   9.824   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.728  11.002   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.688  12.721   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -0.343  13.263   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -2.329  10.909   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -3.791   7.106   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.777   4.751   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -4.730   1.854   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.380  -2.127   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.984  -0.637   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      16.929  -1.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4   54                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    2                                                       
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   11   16   53                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   14   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   18   24   52                                             
CONECT   24   23   25   51                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26   22                                                       
CONECT   28   26   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   50                                                  
CONECT   31   30   32   49                                                  
CONECT   32   31   33   48                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33   29                                                       
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39   47                                                  
CONECT   39   38   40   46                                                  
CONECT   40   39   41   45                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41   37                                                       
CONECT   43   41   44                                                       
CONECT   44   43                                                            
CONECT   45   40                                                            
CONECT   46   39                                                            
CONECT   47   38                                                            
CONECT   48   32                                                            
CONECT   49   31                                                            
CONECT   50   30                                                            
CONECT   51   24                                                            
CONECT   52   23                                                            
CONECT   53   15                                                            
CONECT   54    3   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  122    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₂O₁₅

Average Mass

782.9210 Da

Monoisotopic Mass

782.40887 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC=C4C[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(CO)C(=O)O1

InChI Identifier

InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1

InChI Key

VUQQGHSDHGOYRH-IFUSOADVSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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	LOTUS Database	35616633

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
26-hydroxysteroid
Steroidal glycoside
Diterpene lactone
Diterpenoid
1-hydroxysteroid
Hydroxysteroid
Delta-5-steroid
Terpene glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Oxane
Enoate ester
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Lactone
Oxacycle
Acetal
Carboxylic acid derivative
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Primary alcohol
Carbonyl group
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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00033492

Chemspider ID

28304027

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71312551

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Modi SJ, Tiwari A, Ghule C, Pawar S, Saste G, Jagtap S, Singh R, Deshmukh A, Girme A, Hingorani L: Pharmacokinetic Study of Withanosides and Withanolides from Withania somnifera Using Ultra-High Performance Liquid Chromatography-Tandem Mass Spectrometry (UHPLC-MS/MS). Molecules. 2022 Feb 22;27(5). pii: molecules27051476. doi: 10.3390/molecules27051476. [PubMed:35268576 ]
Balkrishna A, Verma S, Mulay VP, Gupta AK, Haldar S, Varshney A: Withania somnifera (L.) Dunal whole-plant extracts exhibited anti-sporotrichotic effects by destabilizing peripheral integrity of Sporothrix globosa yeast cells. PLoS Negl Trop Dis. 2022 Jun 17;16(6):e0010484. doi: 10.1371/journal.pntd.0010484. eCollection 2022 Jun. [PubMed:35714107 ]
Balkrishna A, Tomer M, Verma S, Joshi M, Sharma P, Srivastava J, Varshney A: Phytometabolite profiling of Coronil, a herbal medicine for COVID-19, its identification by mass-spectroscopy and quality validation on liquid chromatographic platforms. J Sep Sci. 2021 Nov;44(22):4064-4081. doi: 10.1002/jssc.202100499. Epub 2021 Sep 29. [PubMed:34510772 ]

Showing NP-Card for Withanoside IV (NP0139381)

MOL for NP0139381 (Withanoside IV)

3D MOL for NP0139381 (Withanoside IV)

3D SDF for NP0139381 (Withanoside IV)

3D-SDF for NP0139381 (Withanoside IV)

PDB for NP0139381 (Withanoside IV)

3D PDB for NP0139381 (Withanoside IV)

SMILES for NP0139381 (Withanoside IV)

INCHI for NP0139381 (Withanoside IV)

Structure for NP0139381 (Withanoside IV)

3D Structure for NP0139381 (Withanoside IV)