NP-MRD: Showing NP-Card for 7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one (NP0225414)

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Record Information

Version

1.0

Created at

2022-09-06 04:07:52 UTC

Updated at

2022-09-06 04:07:52 UTC

NP-MRD ID

NP0225414

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one

Description

5,17-Dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-9-one belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. 7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one is found in Inonotus obliquus. Based on a literature review very few articles have been published on 5,17-dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-9-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309062206072D          

 35 39  0  0  0  0            999 V2000
    7.9837   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    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  0  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
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    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
    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  0  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
    1.5266    0.2673    0.0000 C   0  0  0  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  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  0  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  0  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
    1.2463    1.0432    0.0000 C   0  0  0  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
    6.1184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.0832    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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 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
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END


  Mrv1652309062206072D          

 35 39  0  0  0  0            999 V2000
    7.9837   -2.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1912   -1.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4205   -0.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9619   -2.5638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3987   -1.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7474   -2.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0646   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2939   -0.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7875   -0.1416    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  0  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
    2.3387    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6190   -0.6539    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
    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  0  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
    1.5266    0.2673    0.0000 C   0  0  0  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  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  0  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  0  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
    1.2463    1.0432    0.0000 C   0  0  0  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
    6.1184   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5814   -0.0832    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
  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 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
 32 33  2  0  0  0  0
  8 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225414

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C1CCC(C1O)C1CCC2(C)C3=C(C(O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-26(2)21-14-19(31)24-23(28(21,5)12-11-22(26)33)20(32)15-30(7)17(10-13-29(24,30)6)16-8-9-18(25(16)34)27(3,4)35/h16-18,20-22,25,32-35H,8-15H2,1-7H3

> <INCHI_KEY>
NCMHHGGEBVBXDI-UHFFFAOYSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.409839295146966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,17-dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

> <JCHEM_LOGP>
2.932513077666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.71025440988575

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.182262638016695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785681846247868

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
137.3016

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5,17-dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      14.903  -3.734   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.424  -3.306   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.852  -1.827   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      12.996  -4.786   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.944  -2.878   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.728  -3.824   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.454  -2.959   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       8.937  -0.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.365   1.215   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.090   2.079   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.874   1.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.505   2.629   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.358   1.405   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.366   0.228   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.889  -1.221   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.896  -2.398   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.405  -1.492   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.398  -0.314   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.069  -1.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.850   0.499   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.373  -0.949   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.857  -0.678   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.341  -0.407   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.182   1.041   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.698   1.312   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.810   2.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.521   2.992   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.341   3.664   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.326   1.947   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.319   3.125   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.835   2.854   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.828   4.031   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.421  -1.430   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.285  -0.155   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   34                                                  
CONECT    9    8   10   19                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   19                                             
CONECT   13   12                                                            
CONECT   14   12   15   32                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   12   20                                             
CONECT   20   19                                                            
CONECT   21   15   22   23   30                                             
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29   30                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   27   21   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   14   33                                                  
CONECT   33   32                                                            
CONECT   34    8    5   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

5,17-dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

Traditional Name

5,17-dihydroxy-14-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-9-one

CAS Registry Number

Not Available

SMILES

CC(C)(O)C1CCC(C1O)C1CCC2(C)C3=C(C(O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3=O

InChI Identifier

InChI=1S/C30H48O5/c1-26(2)21-14-19(31)24-23(28(21,5)12-11-22(26)33)20(32)15-30(7)17(10-13-29(24,30)6)16-8-9-18(25(16)34)27(3,4)35/h16-18,20-22,25,32-35H,8-15H2,1-7H3

InChI Key

NCMHHGGEBVBXDI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Inonotus obliquus	LOTUS Database	35616633

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
24-hydroxysteroid
22-hydroxysteroid
3-hydroxysteroid
Hydroxysteroid
Oxosteroid
11-hydroxysteroid
7-oxosteroid
Steroid
Cyclohexenone
Cyclopentanol
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Ketone
Organooxygen compound
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
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	2.93	ChemAxon
pKa (Strongest Acidic)	14.18	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	137.3 m³·mol⁻¹	ChemAxon
Polarizability	57.41 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

162862453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one (NP0225414)

MOL for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D MOL for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D SDF for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D-SDF for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

PDB for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D PDB for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

SMILES for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

INCHI for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

Structure for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)

3D Structure for NP0225414 (7,10-dihydroxy-1-[2-hydroxy-3-(2-hydroxypropan-2-yl)cyclopentyl]-3a,6,6,9a,11a-pentamethyl-1h,2h,3h,5h,5ah,7h,8h,9h,10h,11h-cyclopenta[a]phenanthren-4-one)