NP-MRD: Showing NP-Card for 6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one (NP0303947)

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Record Information

Version

2.0

Created at

2022-09-10 18:42:12 UTC

Updated at

2022-09-10 18:42:12 UTC

NP-MRD ID

NP0303947

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

Description

6-[1-(2,15-Dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,11-dien-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one 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. 6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one is found in Withania coagulans. 6-[1-(2,15-Dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-7,11-dien-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231521092D          

 45 50  0  0  0  0            999 V2000
    2.1710   -5.9718    0.0000 C   0  0  0  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
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M  END

     RDKit          3D

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 42 87  1  0
 42 88  1  0
 44 89  1  0
 44 90  1  0
 44 91  1  0
 24 68  1  6
 26 69  1  6
 27 70  1  0
 27 71  1  0
 28 72  1  0
 29 73  1  6
 30 74  1  0
 31 75  1  6
 32 76  1  0
 33 77  1  6
 34 78  1  0
M  END


  Mrv1533004231521092D          

 45 50  0  0  0  0            999 V2000
    2.1710   -5.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8601   -5.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365   -5.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -6.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853   -4.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -3.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -4.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132   -3.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   -3.4873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7337   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049   -3.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  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
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 14 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  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
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 35 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0303947

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CC=C2C3CC=C4CC(CC(=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H48O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,7,18-19,22-24,26-29,31,35-36,38-40,42H,6,8-15H2,1-4H3

> <INCHI_KEY>
HRLAOGLDPYVVAD-UHFFFAOYSA-N

> <FORMULA>
C34H48O11

> <MOLECULAR_WEIGHT>
632.747

> <EXACT_MASS>
632.319662366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.4270920305623

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,11-dien-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6814948609999983

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.100424245981582

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197596828895014

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8539268755334692

> <JCHEM_POLAR_SURFACE_AREA>
183.21

> <JCHEM_REFRACTIVITY>
162.59429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,11-dien-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       4.053 -11.147   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.472  -9.721   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.947  -9.510   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.001 -10.726   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.582 -12.153   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.366  -8.084   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.159  -7.873   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.312  -6.868   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.837  -7.079   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.417  -8.505   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.998  -6.808   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.566  -4.918   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      12.284  -6.510   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.871  -3.977   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.380  -4.883   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      21.903  -3.435   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      17.301  -8.322   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      16.832  -5.696   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.316  -5.967   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9    2                                                       
CONECT   11    9   12   13   14                                             
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14   11   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   27                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   21   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   18   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   14   17   33                                             
CONECT   33   32                                                            
CONECT   34   23   35                                                       
CONECT   35   34   36   44                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   35   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₄₈O₁₁

Average Mass

632.7470 Da

Monoisotopic Mass

632.31966 Da

IUPAC Name

6-[1-(2,15-dimethyl-3-oxo-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-7,11-dien-14-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=C(CO)C(=O)OC(C1)C(C)(O)C1CC=C2C3CC=C4CC(CC(=O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C34H48O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,7,18-19,22-24,26-29,31,35-36,38-40,42H,6,8-15H2,1-4H3

InChI Key

HRLAOGLDPYVVAD-UHFFFAOYSA-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 coagulans	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
20-hydroxysteroid
Diterpene lactone
Diterpenoid
Hydroxysteroid
1-oxosteroid
Oxosteroid
Terpene glycoside
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Monosaccharide
Oxane
Pyran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tertiary alcohol
Secondary alcohol
Ketone
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Polyol
Acetal
Monocarboxylic acid or derivatives
Organooxygen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic oxide
Hydrocarbon derivative
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	1.47	ALOGPS
logP	0.68	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	183.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.59 m³·mol⁻¹	ChemAxon
Polarizability	69.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one (NP0303947)

MOL for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D MOL for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D SDF for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D-SDF for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

PDB for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D PDB for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

SMILES for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

INCHI for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

Structure for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D Structure for NP0303947 (6-[1-(9a,11a-dimethyl-9-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3bh,4h,6h,7h,8h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)-1-hydroxyethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)