NP-MRD: Showing NP-Card for 1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one (NP0207940)

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Record Information

Version

2.0

Created at

2022-09-05 04:44:42 UTC

Updated at

2022-09-05 04:44:42 UTC

NP-MRD ID

NP0207940

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

14-(7-Hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton. 1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one is found in Dioscorea olfersiana. 14-(7-Hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004261513162D          

 42 46  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004261513162D          

 42 46  0  0  0  0            999 V2000
    7.7104   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7104   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9960   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2815   -2.5011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4249   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8538   -1.2636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5683   -3.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2828   -2.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3690   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7559   -0.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1760   -1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5885   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3955   -1.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475   -1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7545   -1.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0094   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164   -2.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0713   -3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5193   -3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7123   -3.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4574   -2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9053   -3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6504   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984   -3.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2914   -3.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0365   -2.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4234   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8783   -3.4534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9402   -4.4095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1951   -5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0021   -5.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5541   -4.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6431   -5.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8980   -6.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8361   -5.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2841   -6.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5812   -4.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7742   -4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  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
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 29  1  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207940

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O9/c1-17(15-34)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)41-31-30(40)29(39)28(38)26(16-35)42-31/h6,17-18,20-23,26-31,34-35,38-40H,5,7-16H2,1-4H3

> <INCHI_KEY>
HIEQVPIRIOZQAG-UHFFFAOYSA-N

> <FORMULA>
C33H52O9

> <MOLECULAR_WEIGHT>
592.77

> <EXACT_MASS>
592.361133254

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
66.67741086503264

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1368274116666655

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200086841846069

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210560918765308

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7074635082910081

> <JCHEM_POLAR_SURFACE_AREA>
153.75

> <JCHEM_REFRACTIVITY>
156.21609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0      14.393  -6.209   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.393  -4.669   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.059  -3.899   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      11.725  -4.669   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      15.726  -3.899   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.060  -4.669   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.394  -3.899   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.394  -2.359   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      19.728  -4.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      19.728  -6.209   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.061  -3.899   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.222  -2.367   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.078  -1.337   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      22.729  -2.047   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.499  -3.381   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      25.005  -3.701   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      26.035  -2.556   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      27.542  -2.877   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      28.018  -4.341   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.524  -4.661   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.000  -6.126   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.969  -7.271   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      27.463  -6.950   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.987  -5.486   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.957  -6.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.481  -5.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.450  -6.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.944  -5.990   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.468  -4.525   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      21.324  -5.556   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      31.506  -6.446   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      31.982  -7.911   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      33.488  -8.231   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      33.964  -9.696   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      35.471 -10.016   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      36.501  -8.871   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      32.934 -10.840   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.410 -12.305   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.427 -10.520   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      30.397 -11.664   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      30.952  -9.055   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      29.445  -8.735   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   29                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   29                                                  
CONECT   16   15   17   26                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   31                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   16   27                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   11   15   30                                             
CONECT   30   29                                                            
CONECT   31   21   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₂O₉

Average Mass

592.7700 Da

Monoisotopic Mass

592.36113 Da

IUPAC Name

14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one

Traditional Name

14-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-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-13-one

CAS Registry Number

Not Available

SMILES

CC(CO)CCC(=O)C(C)C1C(=O)CC2C3CC=C4CC(CCC4(C)C3CCC12C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1S/C33H52O9/c1-17(15-34)5-8-24(36)18(2)27-25(37)14-23-21-7-6-19-13-20(9-11-32(19,3)22(21)10-12-33(23,27)4)41-31-30(40)29(39)28(38)26(16-35)42-31/h6,17-18,20-23,26-31,34-35,38-40H,5,7-16H2,1-4H3

InChI Key

HIEQVPIRIOZQAG-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
Dioscorea olfersiana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as strychnos alkaloids. These are alkaloids having a core structure based on the strychnan, stemmadenine (seco-curan), or the akuammicine (curan) skeleton.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Strychnos alkaloids

Sub Class

Not Available

Direct Parent

Strychnos alkaloids

Alternative Parents

Substituents

Strychnan skeleton
Akuammicine-skeleton
Stemmadenine-skeleton
Carbazole
Quinolidine
Indole or derivatives
Indolizidine
Anisole
Alkyl aryl ether
Delta-lactam
Piperidinone
Benzenoid
N-alkylpyrrolidine
Piperidine
Tertiary carboxylic acid amide
Cyclic alcohol
Pyrrolidine
Carboxamide group
Hemiaminal
Lactam
Oxacycle
Azacycle
Ether
Dialkyl ether
Alkanolamine
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxide
Organopnictogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	2.18	ALOGPS
logP	2.14	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	153.75 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	156.22 m³·mol⁻¹	ChemAxon
Polarizability	66.68 Å³	ChemAxon
Number of Rings	5	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

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References

General References

LOTUS database [Link]

Showing NP-Card for 1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one (NP0207940)

MOL for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D MOL for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D SDF for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D-SDF for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

PDB for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D PDB for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

SMILES for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

INCHI for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

Structure for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)

3D Structure for NP0207940 (1-(7-hydroxy-6-methyl-3-oxoheptan-2-yl)-9a,11a-dimethyl-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1h,3h,3ah,3bh,4h,6h,7h,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-2-one)