NP-MRD: Showing NP-Card for Withaperuvin (NP0044811)

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Record Information

Version

2.0

Created at

2022-02-24 21:17:05 UTC

Updated at

2022-02-24 21:17:05 UTC

NP-MRD ID

NP0044811

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Withaperuvin

Description

Withaperuvin belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring. Thus, withaperuvin is considered to be a sterol. Withaperuvin was first documented in 2010 (PMID: 20628942). Based on a literature review a significant number of articles have been published on Withaperuvin (PMID: 31402707) (PMID: 33395575) (PMID: 32751610) (PMID: 27920947) (PMID: 27382976) (PMID: 23887853).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652302242222172D          

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M  END

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M  END


  Mrv1652302242222172D          

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   -3.3256   -3.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8574   -2.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -3.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.2415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -2.6874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793   -3.6086    0.0000 H   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  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  6  0  0  0
 23 25  1  6  0  0  0
 26 23  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  6  0  0  0
 22 36  1  1  0  0  0
 22 37  1  0  0  0  0
 37 38  1  0  0  0  0
  2 38  1  0  0  0  0
  4 39  1  6  0  0  0
  3 40  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0044811

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
XLUKITCTLVOOAW-VQDSAXESSA-N

> <FORMULA>
C28H40O9

> <MOLECULAR_WEIGHT>
520.619

> <EXACT_MASS>
520.267232868

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
54.440607277154186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S)-1-hydroxy-1-[(1S,2R,6S,7S,8S,10R,11R,14S,15S)-6,7,8,11,14-pentahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.6129110536666662

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.832879166261797

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.17107101769547

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2010086080161955

> <JCHEM_POLAR_SURFACE_AREA>
164.75

> <JCHEM_REFRACTIVITY>
133.12939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S)-1-hydroxy-1-[(1S,2R,6S,7S,8S,10R,11R,14S,15S)-6,7,8,11,14-pentahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-22         0                                  
HETATM    1  O   UNK     0       1.764  -4.064   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.395  -5.559   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.911  -5.288   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.904  -6.465   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420  -6.194   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.897  -7.642   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.943  -4.746   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.466  -3.297   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       4.950  -3.568   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.474  -2.120   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.434  -3.839   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.459  -4.474   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       7.982  -3.026   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       8.452  -5.652   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.929  -7.100   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.413  -7.371   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.889  -8.820   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.381  -7.913   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.865  -8.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.872  -7.007   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.200  -8.393   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.667  -6.957   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.183  -7.228   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.454  -5.712   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.912  -8.744   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.699  -7.499   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.222  -8.948   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.738  -9.219   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.261 -10.667   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.731  -8.041   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.247  -8.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.208  -6.593   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -7.200  -5.416   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.692  -6.322   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0      -3.176  -6.051   0.000  0.00  0.00           H+0
HETATM   36  O   UNK     0      -0.556  -8.493   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.095  -5.478   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.179  -4.614   0.000  0.00  0.00           C+0
HETATM   39  H   UNK     0       4.427  -5.017   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.388  -6.736   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   20   38                                             
CONECT    3    2    4   11   40                                             
CONECT    4    3    5   18   39                                             
CONECT    5    4    6    7   16                                             
CONECT    6    5                                                            
CONECT    7    5    8    9   12                                             
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    3                                                       
CONECT   12    7   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15    5   17                                                  
CONECT   17   16                                                            
CONECT   18    4   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19    2   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23   36   37                                             
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27   34   35                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   26                                                       
CONECT   35   26                                                            
CONECT   36   22                                                            
CONECT   37   22   38                                                       
CONECT   38   37    2                                                       
CONECT   39    4                                                            
CONECT   40    3                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₄₀O₉

Average Mass

520.6190 Da

Monoisotopic Mass

520.26723 Da

IUPAC Name

(6R)-6-[(1S)-1-hydroxy-1-[(1S,2R,6S,7S,8S,10R,11R,14S,15S)-6,7,8,11,14-pentahydroxy-2,15-dimethyl-3-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-4-en-14-yl]ethyl]-3,4-dimethyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H40O9/c1-14-12-21(37-22(32)15(14)2)25(5,33)27(35)11-10-26(34)17-13-20(31)28(36)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,19-21,30-31,33-36H,8-13H2,1-5H3/t16-,17+,19-,20-,21+,23-,24-,25-,26+,27-,28+/m0/s1

InChI Key

XLUKITCTLVOOAW-VQDSAXESSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Chloroform-d, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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

Plant

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as withanolides and derivatives. These are c28 steroids structurally characterized by an ergostane skeleton usually functionalized at carbons 1, 22 and 26 to form a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid lactones

Direct Parent

Withanolides and derivatives

Alternative Parents

Substituents

Withanolide-skeleton
20-hydroxysteroid
4-hydroxysteroid
14-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
1-oxosteroid
Oxosteroid
17-hydroxysteroid
Cyclohexenone
Dihydropyranone
Pyran
Tertiary alcohol
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Polyol
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.64	ALOGPS
logP	0.61	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.13 m³·mol⁻¹	ChemAxon
Polarizability	54.44 Å³	ChemAxon
Number of Rings	5	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00057829

Chemspider ID

295493

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

333470

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Le Canh VC, Le Ba V, Thi Hai Yen P, Le Thi L, Thi Thuy Hoai P, Huu Dat TT, Thao DT, Bach LG, Kim YH, Tuan Anh HL: Identification Of Potential Cytotoxic Inhibitors From Physalis Minima. Nat Prod Res. 2021 Jun;35(12):2082-2085. doi: 10.1080/14786419.2019.1650360. Epub 2019 Aug 12. [PubMed:31402707 ]
Kumar S, Bouic PJ, Rosenkranz B: Investigation of CYP2B6, 3A4 and beta-esterase interactions of Withania somnifera (L.) dunal in human liver microsomes and HepG2 cells. J Ethnopharmacol. 2021 Apr 24;270:113766. doi: 10.1016/j.jep.2020.113766. Epub 2021 Jan 1. [PubMed:33395575 ]
Maher S, Choudhary MI, Saleem F, Rasheed S, Waheed I, Halim SA, Azeem M, Abdullah IB, Froeyen M, Mirza MU, Ahmad S: Isolation of Antidiabetic Withanolides from Withania coagulans Dunal and Their In Vitro and In Silico Validation. Biology (Basel). 2020 Jul 30;9(8). pii: biology9080197. doi: 10.3390/biology9080197. [PubMed:32751610 ]
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Showing NP-Card for Withaperuvin (NP0044811)

MOL for NP0044811 (Withaperuvin)

3D MOL for NP0044811 (Withaperuvin)

3D SDF for NP0044811 (Withaperuvin)

3D-SDF for NP0044811 (Withaperuvin)

PDB for NP0044811 (Withaperuvin)

3D PDB for NP0044811 (Withaperuvin)

SMILES for NP0044811 (Withaperuvin)

INCHI for NP0044811 (Withaperuvin)

Structure for NP0044811 (Withaperuvin)

3D Structure for NP0044811 (Withaperuvin)