NP-MRD: Showing NP-Card for (+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene (NP0035671)

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Record Information

Version

1.0

Created at

2021-06-20 19:03:07 UTC

Updated at

2021-06-30 00:06:49 UTC

NP-MRD ID

NP0035671

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene

Provided By

JEOL Database JEOL Logo

Description

(+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene is found in Fraxinus sieboldiana. It was first documented in 2010 (PMID: 20961093). Based on a literature review very few articles have been published on (+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121033D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121033D          

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M  END
> <DATABASE_ID>
NP0035671

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-11(2)14-7-12-5-6-17-16(15(12)9-18(14)21)8-13(20)10-19(17,3)4/h7-9,11,17,21H,5-6,10H2,1-4H3/t17-/m1/s1

> <INCHI_KEY>
CCJNNPFPCPVLJY-QGZVFWFLSA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.64603468289383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10aS)-6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,9,10,10a-hexahydrophenanthren-3-one

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.867140960333334

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162300135113425

> <JCHEM_PKA_STRONGEST_BASIC>
-4.9612928410597394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
86.7007

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10aS)-6-hydroxy-7-isopropyl-1,1-dimethyl-2,9,10,10a-tetrahydrophenanthren-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.3275   -4.1178    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -3.6253   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1526   -3.8054    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.1846   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.1508    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.1912   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.5404   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.5032   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8342   -1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -2.8150   -2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    1.9745   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.3293   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    3.7468   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.0110   -4.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    4.8165   -2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    4.4096   -1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1639    4.3780   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    5.5080   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    3.0277   -0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4816    2.4701    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2279    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -3.9964    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -5.1808    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.5741    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -4.2784   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -3.2424    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -3.4670   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -4.8610    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.3856    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.2982   -3.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -2.4187   -3.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    1.6387   -3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    5.0014   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    5.7390   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    4.2489    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    3.5684   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    5.3190   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    5.3440    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    6.4952   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    5.5517   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    3.2006   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    3.2067    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.2143    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    0.8176    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.4899    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 19  1  0
 13 15  1  0
 13 12  1  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  9  1  0
  9  8  2  0
 15 16  1  0
  9 10  1  0
 11  7  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 20 21  1  0
  2  3  1  0
 21  6  1  0
 16 17  1  6
  7  6  2  0
 16 18  1  0
 16 19  1  0
 13 14  2  0
 11 12  2  0
 19 41  1  1
 15 33  1  0
 15 34  1  0
 12 32  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
  2 25  1  6
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.328  -4.118   0.766  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.765  -3.625  -0.188  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.153  -3.805   0.433  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.529  -2.185  -0.613  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.504  -1.151   0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.280   0.191  -0.038  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.092   0.540  -1.389  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.130  -0.503  -2.333  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.339  -1.834  -1.949  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.367  -2.815  -2.902  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.108   1.974  -1.781  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.391   2.329  -3.048  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.495   3.747  -3.464  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.768   4.011  -4.633  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.180   4.816  -2.452  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.620   4.410  -1.033  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.164   4.378  -0.963  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.128   5.508  -0.065  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.033   3.028  -0.676  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.482   2.470   0.662  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.302   1.228   1.054  0.00  0.00           C+0
HETATM   22  H   UNK     0       1.321  -3.996   0.320  0.00  0.00           H+0
HETATM   23  H   UNK     0       0.189  -5.181   0.992  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.319  -3.574   1.717  0.00  0.00           H+0
HETATM   25  H   UNK     0      -0.727  -4.278  -1.068  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.261  -3.242   1.367  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.936  -3.467  -0.254  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.338  -4.861   0.659  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.661  -1.386   1.384  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.009  -0.298  -3.390  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.213  -2.419  -3.775  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.535   1.639  -3.868  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.900   5.001  -2.494  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.688   5.739  -2.760  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.518   4.249   0.065  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.590   3.568  -1.564  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.591   5.319  -1.329  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.482   5.344   0.958  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.490   6.495  -0.375  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.967   5.552  -0.039  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.115   3.201  -0.566  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.380   3.207   1.465  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.547   2.214   0.591  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.133   0.818   1.973  0.00  0.00           H+0
HETATM   45  H   UNK     0      -1.345   1.490   1.269  0.00  0.00           H+0
CONECT    1    2   22   23   24                                             
CONECT    2    4    1    3   25                                             
CONECT    3    2   26   27   28                                             
CONECT    4    5    9    2                                                  
CONECT    5    6    4   29                                                  
CONECT    6    5   21    7                                                  
CONECT    7    8   11    6                                                  
CONECT    8    7    9   30                                                  
CONECT    9    4    8   10                                                  
CONECT   10    9   31                                                       
CONECT   11   19    7   12                                                  
CONECT   12   13   11   32                                                  
CONECT   13   15   12   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   33   34                                             
CONECT   16   15   17   18   19                                             
CONECT   17   16   35   36   37                                             
CONECT   18   16   38   39   40                                             
CONECT   19   11   20   16   41                                             
CONECT   20   19   21   42   43                                             
CONECT   21   20    6   44   45                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    3                                                            
CONECT   27    3                                                            
CONECT   28    3                                                            
CONECT   29    5                                                            
CONECT   30    8                                                            
CONECT   31   10                                                            
CONECT   32   12                                                            
CONECT   33   15                                                            
CONECT   34   15                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   17                                                            
CONECT   38   18                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    0.3275   -4.1178    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7645   -3.6253   -0.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1526   -3.8054    0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5290   -2.1846   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036   -1.1508    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2796    0.1912   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    0.5404   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.5032   -2.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -1.8342   -1.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -2.8150   -2.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    1.9745   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3912    2.3293   -3.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4947    3.7468   -3.4639 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7684    4.0110   -4.6325 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    4.8165   -2.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6199    4.4096   -1.0332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1639    4.3780   -0.9632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    5.5080   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0332    3.0277   -0.6757 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4816    2.4701    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3019    1.2279    1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208   -3.9964    0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893   -5.1808    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3193   -3.5741    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7265   -4.2784   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -3.2424    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -3.4670   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -4.8610    0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6609   -1.3856    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094   -0.2982   -3.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -2.4187   -3.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345    1.6387   -3.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9002    5.0014   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6879    5.7390   -2.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5178    4.2489    0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    3.5684   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    5.3190   -1.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817    5.3440    0.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899    6.4952   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9668    5.5517   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    3.2006   -0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3798    3.2067    1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.2143    0.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334    0.8176    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    1.4899    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 19  1  0
 13 15  1  0
 13 12  1  0
  7  8  1  0
  6  5  1  0
  5  4  2  0
  4  9  1  0
  9  8  2  0
 15 16  1  0
  9 10  1  0
 11  7  1  0
  4  2  1  0
 19 20  1  0
  2  1  1  0
 20 21  1  0
  2  3  1  0
 21  6  1  0
 16 17  1  6
  7  6  2  0
 16 18  1  0
 16 19  1  0
 13 14  2  0
 11 12  2  0
 19 41  1  1
 15 33  1  0
 15 34  1  0
 12 32  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  0
 21 45  1  0
  5 29  1  0
  8 30  1  0
 10 31  1  0
  2 25  1  6
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 26  1  0
  3 27  1  0
  3 28  1  0
 17 35  1  0
 17 36  1  0
 17 37  1  0
 18 38  1  0
 18 39  1  0
 18 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₄O₂

Average Mass

284.3990 Da

Monoisotopic Mass

284.17763 Da

IUPAC Name

(10aS)-6-hydroxy-1,1-dimethyl-7-(propan-2-yl)-1,2,3,9,10,10a-hexahydrophenanthren-3-one

Traditional Name

(10aS)-6-hydroxy-7-isopropyl-1,1-dimethyl-2,9,10,10a-tetrahydrophenanthren-3-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C2=C(C([H])=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])C2=C([H])C(=O)C([H])([H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C19H24O2/c1-11(2)14-7-12-5-6-17-16(15(12)9-18(14)21)8-13(20)10-19(17,3)4/h7-9,11,17,21H,5-6,10H2,1-4H3/t17-/m1/s1

InChI Key

CCJNNPFPCPVLJY-QGZVFWFLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Fraxinus sieboldiana	JEOL database	Lin, S., et al, J. Nat. Prod. 73, 1914 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Abietane diterpenoid
Diterpenoid
Hydrophenanthrene
Phenanthrene
Tetralin
Cyclohexenone
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Cyclic ketone
Ketone
Organooxygen compound
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

phenols (CHEBI:70571 )
cyclic terpene ketone (CHEBI:70571 )
tricyclic diterpenoid (CHEBI:70571 )

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	4.56	ALOGPS
logP	4.87	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	10.16	ChemAxon
pKa (Strongest Basic)	-5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	86.7 m³·mol⁻¹	ChemAxon
Polarizability	33.65 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

26391250

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

70571

Good Scents ID

Not Available

References

General References

Lin S, Zhang Y, Liu M, Yang S, Gan M, Zi J, Song W, Fan X, Wang S, Liu Y, Yang Y, Chen X, Guo Y, Wang W, Shi J: Abietane and C20-norabietane diterpenes from the stem bark of Fraxinus sieboldiana and their biological activities. J Nat Prod. 2010 Nov 29;73(11):1914-21. doi: 10.1021/np100583u. Epub 2010 Oct 20. [PubMed:20961093 ]
Lin, S., et al. (2010). Lin, S., et al, J. Nat. Prod. 73, 1914 (2010). J. Nat. Prod..

Showing NP-Card for (+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene (NP0035671)

MOL for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

3D MOL for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

3D SDF for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

3D-SDF for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

PDB for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

3D PDB for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

SMILES for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

INCHI for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

Structure for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)

3D Structure for NP0035671 ((+)-(5S)-12-hydroxy-2-oxo-20-norabieta-1(10),8,11,13-tetraene)