NP-MRD: Showing NP-Card for 6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid (NP0295322)

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Record Information

Version

2.0

Created at

2022-09-10 04:14:21 UTC

Updated at

2022-09-10 04:14:21 UTC

NP-MRD ID

NP0295322

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid

Description

6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309102206142D          

 36 39  0  0  1  0            999 V2000
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0281   -4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -6.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END


  Mrv1652309102206142D          

 36 39  0  0  1  0            999 V2000
    1.6704   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6704   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415   -2.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4730   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -3.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1875   -2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9019   -4.1360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6556   -3.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2077   -4.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0281   -4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952   -5.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6156   -5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -5.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911   -6.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391   -6.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -5.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9882   -4.9565    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2036   -4.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530   -7.3104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9460   -7.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -7.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -8.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2629   -8.8796    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5178   -9.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8149   -8.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228   -8.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5433   -7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -7.4819    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1120   -6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -6.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849   -4.9610    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  6  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 15 33  1  0  0  0  0
  2 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295322

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(=O)CC(C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16?,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1

> <INCHI_KEY>
YPYHGMCHNBTMDB-ZQIPJMOVSA-N

> <FORMULA>
C30H46O6

> <MOLECULAR_WEIGHT>
502.692

> <EXACT_MASS>
502.329439201

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
57.41739085090239

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_LOGP>
3.9706652656666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.55377231056278

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3517701034894785

> <JCHEM_PKA_STRONGEST_BASIC>
-0.284133362984642

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
138.23610000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       3.118  -5.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.118  -6.951   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.784  -7.721   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.451  -6.951   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.451  -5.411   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.883  -7.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.217  -6.951   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.217  -5.411   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.550  -7.721   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.957  -7.094   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.988  -8.239   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -7.519  -8.078   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -5.218  -9.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.749  -9.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.694 -11.037   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.663 -12.181   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.157 -11.861   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.126 -13.006   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.681 -10.397   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.711  -9.252   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.247  -8.776   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.139 -13.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.633 -13.326   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.108 -14.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.584 -16.255   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.091 -16.575   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.567 -18.040   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.121 -15.431   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -8.069 -16.644   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.481 -14.708   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.645 -13.966   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.676 -12.822   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.200 -11.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.452  -7.721   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.785  -6.951   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.452  -9.261   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15   20                                             
CONECT   14   13                                                            
CONECT   15   13   16   33                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19    9   13   21                                             
CONECT   21   20                                                            
CONECT   22   16   23   24   31                                             
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28   22   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   15                                                       
CONECT   34    2   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   78    0
END

View in JSmol

Synonyms

Value	Source
6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-Dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoate	Generator

Chemical Formula

C₃₀H₄₆O₆

Average Mass

502.6920 Da

Monoisotopic Mass

502.32944 Da

IUPAC Name

6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-[(2S,5S,7R,11R,12S,14R,15R)-5,12-dihydroxy-2,6,6,11,15-pentamethyl-17-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(=O)CC(C)C(O)=O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3

InChI Identifier

InChI=1S/C30H46O6/c1-16(12-18(31)13-17(2)26(35)36)20-14-24(34)30(7)19-8-9-22-27(3,4)23(33)10-11-28(22,5)25(19)21(32)15-29(20,30)6/h16-17,20,22-24,33-34H,8-15H2,1-7H3,(H,35,36)/t16?,17?,20-,22+,23+,24+,28+,29-,30-/m1/s1

InChI Key

YPYHGMCHNBTMDB-ZQIPJMOVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid acid
14-alpha-methylsteroid
3-beta-hydroxysteroid
Oxosteroid
11-oxosteroid
Hydroxysteroid
15-hydroxysteroid
3-hydroxysteroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Keto acid
Cyclic alcohol
Secondary alcohol
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic 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	3.97	ChemAxon
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	138.24 m³·mol⁻¹	ChemAxon
Polarizability	57.42 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

4476376

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5317521

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid (NP0295322)

MOL for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D MOL for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D SDF for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D-SDF for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

PDB for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D PDB for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

SMILES for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

INCHI for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

Structure for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)

3D Structure for NP0295322 (6-[(1r,3s,3ar,5ar,7s,9as,11ar)-3,7-dihydroxy-3a,6,6,9a,11a-pentamethyl-10-oxo-1h,2h,3h,4h,5h,5ah,7h,8h,9h,11h-cyclopenta[a]phenanthren-1-yl]-2-methyl-4-oxoheptanoic acid)