NP-MRD: Showing NP-Card for (1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione (NP0220153)

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Record Information

Version

2.0

Created at

2022-09-05 21:22:52 UTC

Updated at

2022-09-05 21:22:52 UTC

NP-MRD ID

NP0220153

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione

Description

CHEMBL3236489 belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. (1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione is found in Garcinia oblongifolia. Based on a literature review very few articles have been published on CHEMBL3236489.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309052223222D          

 37 40  0  0  1  0            999 V2000
    0.0321   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -3.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9664   -1.5497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6638    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2319   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7885   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END


  Mrv1652309052223222D          

 37 40  0  0  1  0            999 V2000
    0.0321   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -3.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2485   -3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0092   -2.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825   -2.1324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9664   -1.5497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7355   -0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    0.0516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6638    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539    2.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3347   -0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4674   -0.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2319   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747   -0.5139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8133   -1.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5972   -2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1786   -2.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -2.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -1.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6109   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3807   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -2.1547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648   -0.7873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7885   -0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1607   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844    0.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -0.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    0.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815   -1.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346   -2.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8324   -2.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 33  1  0  0  0  0
 33 34  2  0  0  0  0
 27 35  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0220153

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)C[C@H]1[C@@H]2C[C@@]3(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)[C@]1(C(=O)C1=CC=CC=C1)C3=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O5/c1-19(2)13-15-30-18-24-23(17-21(5)33)32(27(30)36,25(34)22-11-9-8-10-12-22)28(37)31(26(30)35,29(24,6)7)16-14-20(3)4/h8-14,23-24H,15-18H2,1-7H3/t23-,24-,30-,31+,32+/m0/s1

> <INCHI_KEY>
VFDSADAZGWKTDR-FURYIGOFSA-N

> <FORMULA>
C32H38O5

> <MOLECULAR_WEIGHT>
502.651

> <EXACT_MASS>
502.271924324

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
55.191922307938114

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione

> <JCHEM_LOGP>
7.026391541333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.6194058036182

> <JCHEM_PKA_STRONGEST_BASIC>
-7.013832240956988

> <JCHEM_POLAR_SURFACE_AREA>
85.35

> <JCHEM_REFRACTIVITY>
145.1836

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.060  -8.002   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.791  -6.647   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.330  -6.602   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -0.017  -5.336   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.714  -3.980   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.804  -2.893   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.373  -1.566   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.715   0.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.239   1.561   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.270   2.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.794   4.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.287   4.490   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.824   5.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.625  -0.991   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.872  -0.631   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.433  -1.925   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.633  -0.959   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.518  -3.017   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.115  -4.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.200  -5.596   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.689  -5.202   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.092  -3.716   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.007  -2.623   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.577  -2.557   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.053  -4.022   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.668  -1.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.205  -1.384   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.900  -0.010   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.438   0.076   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.280  -1.213   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.132   1.450   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.237  -0.143   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.236   1.029   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.325  -3.132   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.731  -3.761   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.420  -4.669   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   16                                                  
CONECT    6    5    7   35                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14   33                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    8   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    5   17   25                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   33   35                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   27    8   34                                                  
CONECT   34   33                                                            
CONECT   35   27    6   36   37                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₃₈O₅

Average Mass

502.6510 Da

Monoisotopic Mass

502.27192 Da

IUPAC Name

(1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione

Traditional Name

(1R,3S,5R,7S,8S)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione

CAS Registry Number

Not Available

SMILES

CC(=O)C[C@H]1[C@@H]2C[C@@]3(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)[C@]1(C(=O)C1=CC=CC=C1)C3=O)C2(C)C

InChI Identifier

InChI=1S/C32H38O5/c1-19(2)13-15-30-18-24-23(17-21(5)33)32(27(30)36,25(34)22-11-9-8-10-12-22)28(37)31(26(30)35,29(24,6)7)16-14-20(3)4/h8-14,23-24H,15-18H2,1-7H3/t23-,24-,30-,31+,32+/m0/s1

InChI Key

VFDSADAZGWKTDR-FURYIGOFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Garcinia oblongifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Adamantanone
Monoterpenoid
Aromatic monoterpenoid
Aryl alkyl ketone
Benzoyl
Benzenoid
Monocyclic benzene moiety
Organic oxide
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic 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	7.03	ChemAxon
pKa (Strongest Acidic)	18.62	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	85.35 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	145.18 m³·mol⁻¹	ChemAxon
Polarizability	55.19 Å³	ChemAxon
Number of Rings	4	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

34236746

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86302537

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione (NP0220153)

MOL for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

3D MOL for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

3D SDF for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

3D-SDF for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

PDB for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

3D PDB for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

SMILES for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

INCHI for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

Structure for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)

3D Structure for NP0220153 ((1r,3s,5r,7s,8s)-1-benzoyl-6,6-dimethyl-3,5-bis(3-methylbut-2-en-1-yl)-8-(2-oxopropyl)adamantane-2,4,9-trione)