NP-MRD: Showing NP-Card for obtusinone A (NP0041064)

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Record Information

Version

2.0

Created at

2021-06-20 23:04:26 UTC

Updated at

2021-06-30 00:15:21 UTC

NP-MRD ID

NP0041064

Secondary Accession Numbers

None

Natural Product Identification

Common Name

obtusinone A

Provided By

JEOL Database JEOL Logo

Description

Obtusinone A belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. obtusinone A is found in Premna obtusifolia. obtusinone A was first documented in 2012 (Salae, A.-W., et al.). Based on a literature review very few articles have been published on Obtusinone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101043D          

 44 46  0  0  0  0            999 V2000
    1.6329   -5.4401   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -4.2282   -3.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9373   -3.9002   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -2.9913   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.7134   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.5159   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3196    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.1876    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.7898    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5558    1.5389   -1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.5611   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7790   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.0448   -3.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -2.0358   -3.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.2397   -4.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.0354    0.8789 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1554    2.3512    2.3083 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2612    1.0995    3.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3024   -0.0202    2.6852 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1436    0.3151    3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.3140    3.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7223   -1.6506    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  0  0  0  0
M  END

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6329   -5.4401   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -4.2282   -3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.9002   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -2.9913   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.7134   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.5159   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3196    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.1876    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.7898    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.5809   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.5389   -1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.5611   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7790   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.0448   -3.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7382   -1.3140    3.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7406   -2.0620    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.2772   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.9048    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8046    3.1368    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    2.7470    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 32  1  0
M  END


  Mrv1652306212101043D          

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    1.6329   -5.4401   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -4.2282   -3.3296 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9373   -3.9002   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12  6  2  0  0  0  0
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  5 30  1  0  0  0  0
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  3 29  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041064

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=C([H])C3=C1C(=O)C(=O)C(=C3[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c1-10(2)13-8-11-9-14-12(6-5-7-19(14,3)4)16(20)15(11)18(22)17(13)21/h8-10,20H,5-7H2,1-4H3

> <INCHI_KEY>
BOWAKGLABGHFTI-UHFFFAOYSA-N

> <FORMULA>
C19H22O3

> <MOLECULAR_WEIGHT>
298.382

> <EXACT_MASS>
298.156894568

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90374591335793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-hydroxy-5,5-dimethyl-3-(propan-2-yl)-1,2,5,6,7,8-hexahydroanthracene-1,2-dione

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
5.719192511999999

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.681237261320739

> <JCHEM_PKA_STRONGEST_BASIC>
-5.650026464075478

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
88.1585

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxy-3-isopropyl-5,5-dimethyl-7,8-dihydro-6H-anthracene-1,2-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.6329   -5.4401   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -4.2282   -3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.9002   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -2.9913   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.7134   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.5159   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3196    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.1876    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.7898    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.5809   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.5389   -1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.5611   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7790   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.0448   -3.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -2.0358   -3.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.2397   -4.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.0354    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    2.3512    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.0995    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -0.0202    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.3151    3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.3140    3.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -5.2754   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -6.3244   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -5.6758   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -4.5483   -4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -3.5945   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -3.0891   -4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -4.7737   -4.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -3.3904   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -2.0620    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.2772   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.9048    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.8970    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    3.1368    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    2.7470    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.3537    4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.7439    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.5034    4.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.5088    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.2008    2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.6506    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -2.1386    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.1525    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 12  6  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 13  1  0
  6  5  1  0
  5  4  2  0
  4 15  1  0
 15 13  1  0
  9  8  1  0
 13 14  2  0
 20 22  1  0
 15 16  2  0
  8  7  2  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
  8 20  1  0
  2  3  1  0
 12 10  1  0
 10 11  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
  7 31  1  0
  5 30  1  0
  2 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 11 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       1.633  -5.440  -2.393  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.545  -4.228  -3.330  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.937  -3.900  -3.878  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.916  -2.991  -2.707  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.878  -2.713  -1.393  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.249  -1.516  -0.830  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.255  -1.320   0.558  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.339  -0.188   1.158  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.920   0.790   0.320  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.941   0.581  -1.072  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.556   1.539  -1.842  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.360  -0.561  -1.640  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.374  -0.779  -3.095  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.898   0.045  -3.837  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.270  -2.036  -3.659  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.249  -2.240  -4.865  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.571   2.035   0.879  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.155   2.351   2.308  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.261   1.099   3.163  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.302  -0.020   2.685  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.144   0.315   3.112  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.738  -1.314   3.412  0.00  0.00           C+0
HETATM   23  H   UNK     0       2.343  -5.275  -1.575  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.971  -6.324  -2.945  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.655  -5.676  -1.960  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.914  -4.548  -4.170  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.620  -3.595  -3.077  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.898  -3.089  -4.613  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.373  -4.774  -4.375  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.338  -3.390  -0.678  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.741  -2.062   1.189  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.497   1.277  -2.789  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.323   2.905   0.258  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.659   1.897   0.838  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.805   3.137   2.712  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.134   2.747   2.329  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.058   1.354   4.211  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.301   0.744   3.129  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.204   0.503   4.190  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.831  -0.509   2.887  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.528   1.201   2.594  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.722  -1.651   3.065  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.034  -2.139   3.257  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.803  -1.153   4.494  0.00  0.00           H+0
CONECT    1    2   23   24   25                                             
CONECT    2    4    1    3   26                                             
CONECT    3    2   27   28   29                                             
CONECT    4    5   15    2                                                  
CONECT    5    6    4   30                                                  
CONECT    6   12    5    7                                                  
CONECT    7    8    6   31                                                  
CONECT    8    9    7   20                                                  
CONECT    9   10   17    8                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10   32                                                       
CONECT   12    6   13   10                                                  
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15    4   13   16                                                  
CONECT   16   15                                                            
CONECT   17    9   18   33   34                                             
CONECT   18   17   19   35   36                                             
CONECT   19   18   20   37   38                                             
CONECT   20   19   21   22    8                                             
CONECT   21   20   39   40   41                                             
CONECT   22   20   42   43   44                                             
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    2                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    5                                                            
CONECT   31    7                                                            
CONECT   32   11                                                            
CONECT   33   17                                                            
CONECT   34   17                                                            
CONECT   35   18                                                            
CONECT   36   18                                                            
CONECT   37   19                                                            
CONECT   38   19                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

RDKit          3D

44 46  0  0  0  0  0  0  0  0999 V2000
    1.6329   -5.4401   -2.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5451   -4.2282   -3.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   -3.9002   -3.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -2.9913   -2.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -2.7134   -1.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -1.5159   -0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2551   -1.3196    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -0.1876    1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9202    0.7898    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413    0.5809   -1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558    1.5389   -1.8421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599   -0.5611   -1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.7790   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8984    0.0448   -3.8367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2697   -2.0358   -3.6588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486   -2.2397   -4.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5708    2.0354    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    2.3512    2.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2612    1.0995    3.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3024   -0.0202    2.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436    0.3151    3.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -1.3140    3.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -5.2754   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9709   -6.3244   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6546   -5.6758   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143   -4.5483   -4.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -3.5945   -3.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8981   -3.0891   -4.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731   -4.7737   -4.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3380   -3.3904   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -2.0620    1.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4973    1.2772   -2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3231    2.9048    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6588    1.8970    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8046    3.1368    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    2.7470    2.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.3537    4.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3007    0.7439    3.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    0.5034    4.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8313   -0.5088    2.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5282    1.2008    2.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.6506    3.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0344   -2.1386    3.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025   -1.1525    4.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  2  0
 12  6  2  0
  9 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 12 13  1  0
  6  5  1  0
  5  4  2  0
  4 15  1  0
 15 13  1  0
  9  8  1  0
 13 14  2  0
 20 22  1  0
 15 16  2  0
  8  7  2  0
  4  2  1  0
  7  6  1  0
  2  1  1  0
  8 20  1  0
  2  3  1  0
 12 10  1  0
 10 11  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 18 36  1  0
 19 37  1  0
 19 38  1  0
  7 31  1  0
  5 30  1  0
  2 26  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
 11 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂O₃

Average Mass

298.3820 Da

Monoisotopic Mass

298.15689 Da

IUPAC Name

9-hydroxy-5,5-dimethyl-3-(propan-2-yl)-1,2,5,6,7,8-hexahydroanthracene-1,2-dione

Traditional Name

9-hydroxy-3-isopropyl-5,5-dimethyl-7,8-dihydro-6H-anthracene-1,2-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=C([H])C3=C1C(=O)C(=O)C(=C3[H])C([H])(C([H])([H])[H])C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C19H22O3/c1-10(2)13-8-11-9-14-12(6-5-7-19(14,3)4)16(20)15(11)18(22)17(13)21/h8-10,20H,5-7H2,1-4H3

InChI Key

BOWAKGLABGHFTI-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Premna serratifolia	JEOL database	Salae, A.-W., et al, Tetrahedron 68, 819 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Anthraquinone
1,2-anthraquinone
Tetralin
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Phenol
Vinylogous acid
Ketone
Cyclic ketone
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Carbonyl group
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	4.3	ALOGPS
logP	5.72	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	88.16 m³·mol⁻¹	ChemAxon
Polarizability	33.9 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

26323844

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

56924750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Salae, A.-W., et al. (2012). Salae, A.-W., et al, Tetrahedron 68, 819 (2012). Tetrahedron.

Showing NP-Card for obtusinone A (NP0041064)

MOL for NP0041064 (obtusinone A)

3D MOL for NP0041064 (obtusinone A)

3D SDF for NP0041064 (obtusinone A)

3D-SDF for NP0041064 (obtusinone A)

PDB for NP0041064 (obtusinone A)

3D PDB for NP0041064 (obtusinone A)

SMILES for NP0041064 (obtusinone A)

INCHI for NP0041064 (obtusinone A)

Structure for NP0041064 (obtusinone A)

3D Structure for NP0041064 (obtusinone A)