NP-MRD: Showing NP-Card for (1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid (NP0330292)

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Record Information

Version

2.0

Created at

2022-09-12 15:29:45 UTC

Updated at

2022-09-12 15:29:45 UTC

NP-MRD ID

NP0330292

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid

Description

Fomitellic acid C is also known as fomitellate C. (1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid is found in Vanderbylia fraxinea. Based on a literature review very few articles have been published on Fomitellic acid C.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122217292D          

 37 40  0  0  1  0            999 V2000
    2.3675   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872   -1.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4311   -0.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9629   -0.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3228   -0.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9830   -1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1111   -0.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6175   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -1.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411   -1.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7583   -1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -2.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    0.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340    1.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    0.6076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4850    1.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705    0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5310    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
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 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
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 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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    4.5921   -2.5494    2.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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  4  5  1  0
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  7 16  1  0
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 29 30  1  0
 29 34  1  0
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M  END


  Mrv1652309122217292D          

 37 40  0  0  1  0            999 V2000
    2.3675   -2.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5266    0.2673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8069   -0.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948   -0.3634    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2751   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827   -0.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0976    0.5577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9098    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.1884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2793    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310    2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894    2.5962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463    1.0432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7781    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    1.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220    2.1594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  6  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 22 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  1  0  0  0  0
 20 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0330292

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(C)C2=C1[C@@]1(C)[C@H](O)C[C@H](O)[C@@](C)([C@@H]1CC2=O)C(O)=O)[C@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31-/m1/s1

> <INCHI_KEY>
IDJOIVLQLLXEIY-LNCPFJTHSA-N

> <FORMULA>
C31H48O6

> <MOLECULAR_WEIGHT>
516.719

> <EXACT_MASS>
516.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
59.53916666694204

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_LOGP>
4.339792122333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.287323652009395

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303905673197544

> <JCHEM_PKA_STRONGEST_BASIC>
-2.996948581136804

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
144.69370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.419  -3.846   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.882  -1.480   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.302  -2.907   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.407  -1.269   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.353  -2.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.878  -2.275   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.823  -3.490   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.349  -3.280   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.243  -4.917   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.380  -2.127   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.858   3.928   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.354   4.846   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   21                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7   18                                             
CONECT    6    5                                                            
CONECT    7    5    8   16                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    7   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17    5   19   20                                             
CONECT   19   18                                                            
CONECT   20   18   21   36                                                  
CONECT   21   20    3   22                                                  
CONECT   22   21   23   24   34                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   29   22   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   20   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Value	Source
Fomitellate C	Generator

Chemical Formula

C₃₁H₄₈O₆

Average Mass

516.7190 Da

Monoisotopic Mass

516.34509 Da

IUPAC Name

(2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

Traditional Name

(2S,3R,5S,6R,7R,11R,14R,15R,17R)-3,5-dihydroxy-17-methoxy-2,6,11,15-tetramethyl-14-[(2R)-6-methylhept-5-en-2-yl]-9-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-ene-6-carboxylic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@]2(C)[C@H](CC[C@@]2(C)C2=C1[C@@]1(C)[C@H](O)C[C@H](O)[C@@](C)([C@@H]1CC2=O)C(O)=O)[C@H](C)CCC=C(C)C

InChI Identifier

InChI=1S/C31H48O6/c1-17(2)10-9-11-18(3)19-12-13-28(4)25-20(32)14-22-30(6,26(25)21(37-8)16-29(19,28)5)23(33)15-24(34)31(22,7)27(35)36/h10,18-19,21-24,33-34H,9,11-16H2,1-8H3,(H,35,36)/t18-,19-,21-,22-,23-,24+,28+,29-,30-,31-/m1/s1

InChI Key

IDJOIVLQLLXEIY-LNCPFJTHSA-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
Perenniporia fraxinea	LOTUS Database	35616633

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	4.34	ChemAxon
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	144.69 m³·mol⁻¹	ChemAxon
Polarizability	59.54 Å³	ChemAxon
Number of Rings	4	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

23339229

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44566513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid (NP0330292)

MOL for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

3D MOL for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

3D SDF for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

3D-SDF for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

PDB for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

3D PDB for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

SMILES for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

INCHI for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

Structure for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)

3D Structure for NP0330292 ((1r,3ar,5ar,6r,7s,9r,9as,10r,11ar)-7,9-dihydroxy-10-methoxy-3a,6,9a,11a-tetramethyl-1-[(2r)-6-methylhept-5-en-2-yl]-4-oxo-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthrene-6-carboxylic acid)