NP-MRD: Showing NP-Card for 3beta-O-butyl-2,3-dihydrowithaferin A (NP0040288)

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Record Information

Version

2.0

Created at

2021-06-20 22:29:25 UTC

Updated at

2021-06-30 00:14:07 UTC

NP-MRD ID

NP0040288

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-butyl-2,3-dihydrowithaferin A

Provided By

JEOL Database JEOL Logo

Description

3beta-O-butyl-2,3-dihydrowithaferin A is found in Withania somnifera. 3beta-O-butyl-2,3-dihydrowithaferin A was first documented in 2011 (PMID: 21315384). Based on a literature review very few articles have been published on 3beta-O-Butyl-2,3-dihydrowithaferin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100293D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100293D          

 87 92  0  0  0  0            999 V2000
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  4  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0040288

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O7/c1-6-7-12-37-25-15-26(34)31(5)23-10-11-30(4)21(18(3)24-13-17(2)20(16-33)29(36)38-24)8-9-22(30)19(23)14-27-32(31,39-27)28(25)35/h18-19,21-25,27-28,33,35H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,27-,28+,30-,31+,32+/m1/s1

> <INCHI_KEY>
LBNBPPWIOZZWLF-FBUBUMFISA-N

> <FORMULA>
C32H48O7

> <MOLECULAR_WEIGHT>
544.729

> <EXACT_MASS>
544.340003886

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
62.14027684106145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5-butoxy-6-hydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.476272536

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.844093468404985

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.920170087082194

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538493304385115

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
146.08769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.23e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5-butoxy-6-hydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 87 92  0  0  0  0  0  0  0  0999 V2000
    2.4547   -7.9402   -3.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       2.455  -7.940  -3.068  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.125  -7.647  -2.393  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.763  -6.168  -2.488  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.569  -5.868  -1.813  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.831  -4.471  -1.952  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.032  -4.047  -1.282  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.763  -3.775   0.197  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.714  -2.292   0.513  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.242  -1.880   1.546  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.997  -1.367  -0.502  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.484  -1.808  -0.562  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.116   0.143  -0.049  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.298   0.460   1.237  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.312   1.941   1.650  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.158   2.859   0.508  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.646   2.598   0.174  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.800   2.578  -0.675  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.505   3.699  -1.660  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.210   4.907  -0.765  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.107   4.388   0.702  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.884   5.250   1.550  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.414   6.719   1.549  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.064   4.728   2.998  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.025   5.553   3.854  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.080   4.949   5.234  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.381   5.141   5.960  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.992   4.318   5.729  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.885   3.623   7.056  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.141   4.421   7.967  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.279   4.306   4.951  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.342   4.014   5.489  0.00  0.00           O+0
HETATM   32  O   UNK     0      -0.219   4.662   3.644  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.756   1.134  -1.201  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.726   0.983  -2.379  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.992  -0.421  -2.775  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.855  -1.255  -2.991  0.00  0.00           O+0
HETATM   37  C   UNK     0      -1.690  -1.584  -1.856  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.579  -2.807  -2.011  0.00  0.00           C+0
HETATM   39  O   UNK     0      -2.759  -3.130  -3.394  0.00  0.00           O+0
HETATM   40  H   UNK     0       2.422  -7.679  -4.130  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.266  -7.373  -2.599  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.694  -9.005  -2.988  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.341  -8.253  -2.863  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.181  -7.949  -1.341  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.549  -5.554  -2.028  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.716  -5.855  -3.539  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.526  -6.140  -0.753  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.373  -6.436  -2.295  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.770  -4.853  -1.385  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.587  -4.196   0.785  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.831  -4.229   0.548  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.618  -2.755  -1.091  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.902  -1.955   0.440  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.108  -1.078  -1.087  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.172   0.329   0.203  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.745   0.154   1.114  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.680  -0.122   2.082  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.319   2.045   2.535  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.328   2.213   1.962  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.276   2.730   1.059  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.026   3.278  -0.595  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.826   1.583  -0.190  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.832   2.749  -0.323  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.363   3.465  -2.287  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.350   3.898  -2.327  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.718   5.387  -1.097  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.012   5.649  -0.848  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.106   4.500   1.149  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.868   5.229   1.064  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.143   7.373   2.037  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.299   7.109   0.533  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.546   6.831   2.062  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.464   3.712   2.944  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.699   6.593   3.967  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.017   5.551   3.388  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.675   6.196   5.927  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.337   4.860   7.014  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.169   4.550   5.482  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.861   3.422   7.505  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.393   2.649   6.953  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.768   4.457   7.608  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.251   0.913  -1.570  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.690   1.441  -2.122  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.345   1.529  -3.249  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.805  -0.497  -3.489  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.570  -2.563  -1.610  0.00  0.00           H+0
HETATM   87  H   UNK     0      -1.853  -3.289  -3.726  0.00  0.00           H+0
CONECT    1    2   40   41   42                                             
CONECT    2    3    1   43   44                                             
CONECT    3    4    2   45   46                                             
CONECT    4    5    3   47   48                                             
CONECT    5    6    4                                                       
CONECT    6   38    7    5   49                                             
CONECT    7    8    6   50   51                                             
CONECT    8    7   10    9                                                  
CONECT    9    8                                                            
CONECT   10   12    8   37   11                                             
CONECT   11   10   52   53   54                                             
CONECT   12   10   33   13   55                                             
CONECT   13   14   12   56   57                                             
CONECT   14   13   15   58   59                                             
CONECT   15   17   20   16   14                                             
CONECT   16   15   60   61   62                                             
CONECT   17   15   18   33   63                                             
CONECT   18   17   19   64   65                                             
CONECT   19   18   20   66   67                                             
CONECT   20   15   19   21   68                                             
CONECT   21   22   23   20   69                                             
CONECT   22   21   70   71   72                                             
CONECT   23   21   24   32   73                                             
CONECT   24   23   25   74   75                                             
CONECT   25   27   24   26                                                  
CONECT   26   25   76   77   78                                             
CONECT   27   30   25   28                                                  
CONECT   28   27   29   79   80                                             
CONECT   29   28   81                                                       
CONECT   30   32   27   31                                                  
CONECT   31   30                                                            
CONECT   32   30   23                                                       
CONECT   33   34   17   12   82                                             
CONECT   34   35   33   83   84                                             
CONECT   35   37   34   36   85                                             
CONECT   36   37   35                                                       
CONECT   37   38   10   35   36                                             
CONECT   38    6   37   39   86                                             
CONECT   39   38   87                                                       
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    1                                                            
CONECT   43    2                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    6                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52   11                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   14                                                            
CONECT   60   16                                                            
CONECT   61   16                                                            
CONECT   62   16                                                            
CONECT   63   17                                                            
CONECT   64   18                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   33                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   35                                                            
CONECT   86   38                                                            
CONECT   87   39                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  184    0
END

RDKit          3D

87 92  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
3b-O-Butyl-2,3-dihydrowithaferin a	Generator
3Β-O-butyl-2,3-dihydrowithaferin a	Generator

Chemical Formula

C₃₂H₄₈O₇

Average Mass

544.7290 Da

Monoisotopic Mass

544.34000 Da

IUPAC Name

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5-butoxy-6-hydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

Traditional Name

(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5-butoxy-6-hydroxy-15-[(1R)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadecan-3-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C(C([H])([H])[H])C([H])([H])[C@@]([H])(OC1=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]3([H])C([H])([H])[C@@]4([H])O[C@]44[C@@]([H])(O[H])[C@@]([H])(OC([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)[C@]4(C([H])([H])[H])[C@@]3([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H]

InChI Identifier

InChI=1S/C32H48O7/c1-6-7-12-37-25-15-26(34)31(5)23-10-11-30(4)21(18(3)24-13-17(2)20(16-33)29(36)38-24)8-9-22(30)19(23)14-27-32(31,39-27)28(25)35/h18-19,21-25,27-28,33,35H,6-16H2,1-5H3/t18-,19+,21-,22+,23+,24-,25+,27-,28+,30-,31+,32+/m1/s1

InChI Key

LBNBPPWIOZZWLF-FBUBUMFISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Withania somnifera	JEOL database	Xu, Y.-m., et al, Phytochem. 72, 518 (2011)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.74	ALOGPS
logP	4.48	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	12.92	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.59 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	146.09 m³·mol⁻¹	ChemAxon
Polarizability	62.14 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

101788250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu YM, Gao S, Bunting DP, Gunatilaka AA: Unusual withanolides from aeroponically grown Withania somnifera. Phytochemistry. 2011 Apr;72(6):518-22. doi: 10.1016/j.phytochem.2010.12.020. [PubMed:21315384 ]
Xu, Y.-m., et al. (2011). Xu, Y.-m., et al, Phytochem. 72, 518 (2011). Phytochem..

Showing NP-Card for 3beta-O-butyl-2,3-dihydrowithaferin A (NP0040288)

MOL for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

3D MOL for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

3D SDF for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

3D-SDF for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

PDB for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

3D PDB for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

SMILES for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

INCHI for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

Structure for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)

3D Structure for NP0040288 (3beta-O-butyl-2,3-dihydrowithaferin A)