NP-MRD: Showing NP-Card for 6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one (NP0272048)

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Record Information

Version

2.0

Created at

2022-09-08 18:32:34 UTC

Updated at

2022-09-08 18:32:34 UTC

NP-MRD ID

NP0272048

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

Physagulin D 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. Physagulin D is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, physagulin D has been detected, but not quantified in, fruits and herbs and spices. 6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one is found in Physalis angulata and Withania somnifera. This could make physagulin D a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241219472D          

 44 49  0  0  0  0            999 V2000
   -2.8873   -0.1218    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
  1  6  1  0  0  0  0
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  2 20  1  0  0  0  0
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M  END

     RDKit          3D

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  9 51  1  1
 44 95  1  0
 44 96  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  4 49  1  0
  5 50  1  0
M  END


  Mrv0541 02241219472D          

 44 49  0  0  0  0            999 V2000
   -2.8873   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330   -0.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1731    1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4601    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -2.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -2.5962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -3.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873   -2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1717   -3.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4574   -3.4192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -4.6634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0343   -3.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0329   -2.1820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    2.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    2.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    2.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6044    3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    3.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    3.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    2.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900    4.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3186    3.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0343    3.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 41  2  0  0  0  0
 38 39  2  0  0  0  0
 38 43  1  0  0  0  0
 39 40  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0272048

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3

> <INCHI_KEY>
KRHHFPJGGBLAAH-UHFFFAOYSA-N

> <FORMULA>
C34H52O10

> <MOLECULAR_WEIGHT>
620.7707

> <EXACT_MASS>
620.356047884

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
70.30692562263125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.376191205666666

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175475935161895

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207664225088457

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8538493304385115

> <JCHEM_POLAR_SURFACE_AREA>
166.14

> <JCHEM_REFRACTIVITY>
161.2259

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -5.390  -0.227   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.390  -1.769   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.056  -2.539   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.726  -1.769   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.726  -0.227   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.056   0.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.392  -2.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.062  -1.769   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.062  -0.227   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.392   0.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.266   0.541   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.266   2.074   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.062   2.840   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.392   2.074   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.723   0.068   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.620   1.309   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.723   2.545   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.056   2.082   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.726   1.314   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.726  -2.539   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.726  -4.081   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.061  -4.846   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.061  -6.388   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.726  -7.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.390  -6.388   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.390  -4.846   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.054  -7.156   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.720  -6.382   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.726  -8.705   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -9.397  -7.156   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.395  -4.073   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.266   3.616   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.723   4.086   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.387   4.857   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.059   4.857   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.395   4.086   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.728   4.857   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.728   6.396   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.395   7.164   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.059   6.396   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       8.064   4.086   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.395   8.705   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.061   7.166   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       9.397   6.396   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   20                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   19                                             
CONECT    6    1    5   18                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15                                                  
CONECT   12   11   13   17   32                                             
CONECT   13   12   14                                                       
CONECT   14   10   13                                                       
CONECT   15   11   16                                                       
CONECT   16   15   17                                                       
CONECT   17   12   16   33                                                  
CONECT   18    6                                                            
CONECT   19    5                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   21   25                                                       
CONECT   27   25   28                                                       
CONECT   28   27                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22                                                            
CONECT   32   12                                                            
CONECT   33   17   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   43                                                  
CONECT   39   38   40   42                                                  
CONECT   40   35   39                                                       
CONECT   41   37                                                            
CONECT   42   39                                                            
CONECT   43   38   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₅₂O₁₀

Average Mass

620.7707 Da

Monoisotopic Mass

620.35605 Da

IUPAC Name

6-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydro-2H-pyran-2-one

Traditional Name

6-[1-(3-hydroxy-2,15-dimethyl-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one

CAS Registry Number

Not Available

SMILES

CC(C1CCC2C3CC=C4CC(CC(O)C4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O)C1CC(C)=C(CO)C(=O)O1

InChI Identifier

InChI=1S/C34H52O10/c1-16-11-25(43-31(41)21(16)14-35)17(2)22-7-8-23-20-6-5-18-12-19(42-32-30(40)29(39)28(38)26(15-36)44-32)13-27(37)34(18,4)24(20)9-10-33(22,23)3/h5,17,19-20,22-30,32,35-40H,6-15H2,1-4H3

InChI Key

KRHHFPJGGBLAAH-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
Physalis angulata	LOTUS Database	35616633
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
Glycosyl compound
O-glycosyl compound
Dihydropyranone
Pyran
Oxane
Monosaccharide
Cyclic alcohol
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Secondary alcohol
Lactone
Carboxylic acid derivative
Polyol
Acetal
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
Primary alcohol
Alcohol
Organic oxygen 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	1.47	ALOGPS
logP	1.38	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.23 m³·mol⁻¹	ChemAxon
Polarizability	70.31 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

HMDB0041049

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020922

KNApSAcK ID

C00031019

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

73093474

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-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one (NP0272048)

MOL for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D MOL for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D SDF for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D-SDF for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

PDB for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D PDB for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

SMILES for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

INCHI for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

Structure for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)

3D Structure for NP0272048 (6-[1-(9-hydroxy-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,2h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl)ethyl]-3-(hydroxymethyl)-4-methyl-5,6-dihydropyran-2-one)