NP-MRD: Showing NP-Card for 7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione (NP0028299)

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Record Information

Version

2.0

Created at

2021-06-19 20:13:45 UTC

Updated at

2021-06-29 23:54:59 UTC

NP-MRD ID

NP0028299

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione

Provided By

JEOL Database JEOL Logo

Description

7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione is found in Salvia cilicica. 7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione was first documented in 2002 (Tan, N., et al.). Based on a literature review very few articles have been published on 10-hydroxy-3-methoxy-8,8-dimethyl-2-(propan-2-yl)-1,7,8,9-tetrahydrophenanthrene-1,9-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122133D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306192122133D          

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  1 27  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028299

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C(=C(OC([H])([H])[H])C([H])=C2C2=C(C1=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O4/c1-10(2)14-13(24-5)9-12-11-7-6-8-20(3,4)16(11)19(23)18(22)15(12)17(14)21/h6-7,9-10,22H,8H2,1-5H3

> <INCHI_KEY>
YHKPYEOKBQKJKK-UHFFFAOYSA-N

> <FORMULA>
C20H22O4

> <MOLECULAR_WEIGHT>
326.392

> <EXACT_MASS>
326.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.09266537055829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-hydroxy-3-methoxy-8,8-dimethyl-2-(propan-2-yl)-1,7,8,9-tetrahydrophenanthrene-1,9-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.704522494

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.92757748285209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.511137609000497

> <JCHEM_POLAR_SURFACE_AREA>
63.6

> <JCHEM_REFRACTIVITY>
97.5977

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-7H-phenanthrene-1,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.0367    1.6266    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.2794    3.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.6623    3.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.7875    4.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    0.3628    5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.1261    5.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.7534    6.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.2047    3.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6187    4.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.6380    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.0300    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.9802    2.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    0.4426    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.1193    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.5693   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.2001    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.4296   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    3.7553   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    2.8693   -2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.0124   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    2.8618   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.8432   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.6857    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    2.1362    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    2.1261    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.5744    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    1.7086    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.8985    5.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.7661    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.3611    6.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.4016    4.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.5721    7.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.1793    6.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.8175    6.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -1.1319    3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    4.1153    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    4.6664   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.2248   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    3.4868   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739    3.2174   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.7417   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.2859   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    0.3480   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.0899   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.2013   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    2.8975    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 10  1  0
 20 15  1  0
 16 17  1  0
 16 15  2  0
 23 24  2  0
 10  8  1  0
  4  3  2  0
 11 12  1  0
  3 24  1  0
 13 14  2  0
 18 19  1  0
  8  9  2  0
 18 17  2  0
  3  2  1  0
 19 20  1  0
  4  5  1  0
 16 23  1  0
  5  6  1  0
 15 13  1  0
  5  7  1  0
 13 11  1  0
  2  1  1  0
  4  8  1  0
 20 21  1  0
 11 10  2  0
 20 22  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 17 36  1  0
 24 46  1  0
 12 35  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       3.037   1.627   3.101  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.932   2.279   3.730  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.738   1.662   3.414  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.142   0.788   4.244  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.730   0.363   5.578  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.085  -1.126   5.616  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.160   0.753   6.762  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.162   0.205   3.803  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.764  -0.619   4.491  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.712   0.638   2.478  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.814   0.030   2.003  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.498  -0.980   2.668  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.361   0.443   0.669  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.361  -0.119   0.228  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.704   1.569  -0.085  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.629   2.200   0.459  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.159   3.430  -0.188  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.477   3.755  -1.446  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.351   2.869  -2.268  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.345   2.012  -1.422  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.596   2.862  -1.106  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.757   0.843  -2.349  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.047   1.686   1.717  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.133   2.136   2.188  0.00  0.00           C+0
HETATM   25  H   UNK     0       3.953   2.126   3.428  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.095   0.574   3.399  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.974   1.709   2.010  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.676   0.899   5.731  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.197  -1.766   5.603  0.00  0.00           H+0
HETATM   30  H   UNK     0       1.642  -1.361   6.530  0.00  0.00           H+0
HETATM   31  H   UNK     0       1.714  -1.402   4.763  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.364   0.572   7.707  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.091   0.179   6.791  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.418   1.817   6.725  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.070  -1.132   3.539  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.537   4.115   0.379  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.092   4.666  -1.895  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.692   2.225  -2.865  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.908   3.487  -2.984  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.074   3.217  -2.026  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.346   3.742  -0.502  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.346   2.286  -0.553  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.676   0.348  -2.024  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.963   0.090  -2.413  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.956   1.201  -3.366  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.704   2.898   1.666  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    3    1                                                       
CONECT    3    4   24    2                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7   28                                             
CONECT    6    5   29   30   31                                             
CONECT    7    5   32   33   34                                             
CONECT    8   10    9    4                                                  
CONECT    9    8                                                            
CONECT   10   23    8   11                                                  
CONECT   11   12   13   10                                                  
CONECT   12   11   35                                                       
CONECT   13   14   15   11                                                  
CONECT   14   13                                                            
CONECT   15   20   16   13                                                  
CONECT   16   17   15   23                                                  
CONECT   17   16   18   36                                                  
CONECT   18   19   17   37                                                  
CONECT   19   18   20   38   39                                             
CONECT   20   15   19   21   22                                             
CONECT   21   20   40   41   42                                             
CONECT   22   20   43   44   45                                             
CONECT   23   10   24   16                                                  
CONECT   24   23    3   46                                                  
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    5                                                            
CONECT   29    6                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    7                                                            
CONECT   35   12                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   19                                                            
CONECT   39   19                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   22                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    3.0367    1.6266    3.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321    2.2794    3.7304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7381    1.6623    3.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1421    0.7875    4.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7298    0.3628    5.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846   -1.1261    5.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1596    0.7534    6.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.2047    3.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.6187    4.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122    0.6380    2.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139    0.0300    2.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4975   -0.9802    2.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3615    0.4426    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610   -0.1193    0.2284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7038    1.5693   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    2.2001    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1590    3.4296   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768    3.7553   -1.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512    2.8693   -2.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    2.0124   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    2.8618   -1.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566    0.8432   -2.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    1.6857    1.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    2.1362    2.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9530    2.1261    3.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948    0.5744    3.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    1.7086    2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759    0.8985    5.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.7661    5.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424   -1.3611    6.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144   -1.4016    4.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    0.5721    7.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906    0.1793    6.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175    1.8175    6.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -1.1319    3.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5367    4.1153    0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    4.6664   -1.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923    2.2248   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084    3.4868   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0739    3.2174   -2.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    3.7417   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3465    2.2859   -0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    0.3480   -2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9633    0.0899   -2.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    1.2013   -3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7044    2.8975    1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 10  1  0
 20 15  1  0
 16 17  1  0
 16 15  2  0
 23 24  2  0
 10  8  1  0
  4  3  2  0
 11 12  1  0
  3 24  1  0
 13 14  2  0
 18 19  1  0
  8  9  2  0
 18 17  2  0
  3  2  1  0
 19 20  1  0
  4  5  1  0
 16 23  1  0
  5  6  1  0
 15 13  1  0
  5  7  1  0
 13 11  1  0
  2  1  1  0
  4  8  1  0
 20 21  1  0
 11 10  2  0
 20 22  1  0
 18 37  1  0
 19 38  1  0
 19 39  1  0
 17 36  1  0
 24 46  1  0
 12 35  1  0
  5 28  1  0
  6 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
 21 40  1  0
 21 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 22 45  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₂₂O₄

Average Mass

326.3920 Da

Monoisotopic Mass

326.15181 Da

IUPAC Name

10-hydroxy-3-methoxy-8,8-dimethyl-2-(propan-2-yl)-1,7,8,9-tetrahydrophenanthrene-1,9-dione

Traditional Name

10-hydroxy-2-isopropyl-3-methoxy-8,8-dimethyl-7H-phenanthrene-1,9-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)C(=C(OC([H])([H])[H])C([H])=C2C2=C(C1=O)C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])=C2[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H22O4/c1-10(2)14-13(24-5)9-12-11-7-6-8-20(3,4)16(11)19(23)18(22)15(12)17(14)21/h6-7,9-10,22H,8H2,1-5H3

InChI Key

YHKPYEOKBQKJKK-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
Salvia cilicica	JEOL database	Tan, N., et al, Phytochemistry 61, 881 (2002)

Chemical Taxonomy

Description

This compound 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

Diterpenoid
Abietane diterpenoid
Phenanthrene
Hydrophenanthrene
Vinylogous ester
Vinylogous acid
Ketone
Enol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.13	ALOGPS
logP	2.7	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	97.6 m³·mol⁻¹	ChemAxon
Polarizability	36.09 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

58128573

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

Not Available

Good Scents ID

Not Available

References

General References

Tan, N., et al. (2002). Tan, N., et al, Phytochemistry 61, 881 (2002). Phytochem..

Showing NP-Card for 7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione (NP0028299)

MOL for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

3D MOL for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

3D SDF for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

3D-SDF for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

PDB for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

3D PDB for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

SMILES for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

INCHI for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

Structure for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)

3D Structure for NP0028299 (7-hydroxy-12-methoxy-20-nor-abieta-1,5(10),7,9,12-pentaen-6,14-dione)