NP-MRD: Showing NP-Card for 8-oxo-8,14-seco-abiet-12-en-14,19-dial (NP0025590)

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Record Information

Version

1.0

Created at

2021-06-19 17:40:19 UTC

Updated at

2021-06-29 23:50:38 UTC

NP-MRD ID

NP0025590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-oxo-8,14-seco-abiet-12-en-14,19-dial

Provided By

JEOL Database JEOL Logo

Description

8-oxo-8,14-seco-abiet-12-en-14,19-dial is found in Jiniperus chinensis var. kaizuka and Juniperus chinensis. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on (1S,4aS,5R,8aR)-1,4a-dimethyl-6-oxo-5-[(2E)-4-oxo-3-(propan-2-yl)but-2-en-1-yl]-decahydronaphthalene-1-carbaldehyde (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119403D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192119403D          

 53 54  0  0  0  0            999 V2000
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   -0.5156   -1.1695    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.0419    4.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.4909    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.5367    4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.9883    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.1761    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.8580    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.6583    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.7304    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.7881   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.1936    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.4028   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.2627   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.0653    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0  0  0  0
 15 17  1  1  0  0  0
 20 21  1  0  0  0  0
 15 16  1  0  0  0  0
 19 15  1  0  0  0  0
 14 40  1  1  0  0  0
 15 14  1  0  0  0  0
 17 44  1  0  0  0  0
 22 21  1  0  0  0  0
 17 18  2  0  0  0  0
 22  9  1  0  0  0  0
 10 11  2  0  0  0  0
 14 13  1  0  0  0  0
  8  7  1  0  0  0  0
 13 12  1  0  0  0  0
  7  4  2  0  0  0  0
 12 10  1  0  0  0  0
  4  2  1  0  0  0  0
 10  9  1  0  0  0  0
  4  5  1  0  0  0  0
 22 14  1  0  0  0  0
  5  6  2  0  0  0  0
 22 23  1  6  0  0  0
  5 31  1  0  0  0  0
  2  1  1  0  0  0  0
  9  8  1  0  0  0  0
  2  3  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
  9 35  1  1  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
  7 32  1  0  0  0  0
  2 27  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C(=C(/[H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6-/t16-,18-,19+,20+/m0/s1

> <INCHI_KEY>
DMFGOABZYZPFTC-WGEPLJSISA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.315567365428905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-oxo-5-[(2E)-4-oxo-3-(propan-2-yl)but-2-en-1-yl]-decahydronaphthalene-1-carbaldehyde

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.930629564

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.426827204818912

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
92.75249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4aS,5R,8aR)-5-[(2E)-3-isopropyl-4-oxobut-2-en-1-yl]-1,4a-dimethyl-6-oxo-hexahydro-2H-naphthalene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.1481    2.8023   -3.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    1.5194   -2.8653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4350    1.2486   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.3294   -3.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -0.1553   -4.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.3524   -5.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.3692   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.1013   -2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.8693   -1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5219   -2.3677   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -2.8599   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -3.2433   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -2.7387    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.2435    1.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0447   -0.7231    2.8611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3317   -1.4951    3.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.9491    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -0.0763    3.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    0.7676    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.6418    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.1143    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.3533    0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5450   -0.3987   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.6630   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.9940   -4.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.7615   -4.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.7174   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    2.0650   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.3229   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.1659   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0195   -5.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -1.2245   -4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.3849   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    0.9759   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.7832   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -3.2412    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -4.2718   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -2.9088    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -3.3518    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.1695    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.0419    4.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.4909    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.5367    4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.9883    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.1761    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.8580    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.6583    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.7304    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.7881   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.1936    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.4028   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.2627   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.0653    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 15 17  1  1
 20 21  1  0
 15 16  1  0
 19 15  1  0
 14 40  1  1
 15 14  1  0
 17 44  1  0
 22 21  1  0
 17 18  2  0
 22  9  1  0
 10 11  2  0
 14 13  1  0
  8  7  1  0
 13 12  1  0
  7  4  2  0
 12 10  1  0
  4  2  1  0
 10  9  1  0
  4  5  1  0
 22 14  1  0
  5  6  2  0
 22 23  1  6
  5 31  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 21 49  1  0
 21 50  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
  9 35  1  1
 23 51  1  0
 23 52  1  0
 23 53  1  0
  8 33  1  0
  8 34  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  7 32  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  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      -2.148   2.802  -3.698  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.095   1.519  -2.865  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.435   1.249  -2.175  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.604   0.329  -3.668  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.423  -0.155  -4.821  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.486   0.352  -5.156  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.474  -0.369  -3.433  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.552  -0.101  -2.357  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.250  -0.869  -1.051  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.522  -2.368  -1.228  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.947  -2.860  -2.272  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.180  -3.243  -0.049  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.879  -2.739   1.205  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.585  -1.244   1.456  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.045  -0.723   2.861  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.332  -1.495   3.995  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.535  -0.949   3.118  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.325  -0.076   3.466  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.671   0.768   3.020  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.117   1.642   1.856  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.608   1.114   0.519  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.022  -0.353   0.225  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.545  -0.399  -0.048  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.374   3.663  -3.059  0.00  0.00           H+0
HETATM   25  H   UNK     0      -1.185   2.994  -4.185  0.00  0.00           H+0
HETATM   26  H   UNK     0      -2.918   2.761  -4.475  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.386   1.717  -2.054  0.00  0.00           H+0
HETATM   28  H   UNK     0      -3.679   2.065  -1.486  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.395   0.323  -1.590  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.262   1.166  -2.886  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.014  -1.020  -5.372  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.222  -1.224  -4.063  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.534  -0.385  -2.756  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.615   0.976  -2.187  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.828  -0.783  -0.852  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.908  -3.241   0.076  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.491  -4.272  -0.262  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.957  -2.909   1.113  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.535  -3.352   2.043  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.516  -1.169   1.486  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.546  -1.042   4.971  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.755  -1.491   3.859  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.663  -2.537   4.061  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.889  -1.988   3.006  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.089   1.176   3.949  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.421   0.858   3.113  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.734   2.658   2.007  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.208   1.730   1.840  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.975   1.788  -0.263  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.487   1.194   0.507  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.890  -1.403  -0.312  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.816   0.263  -0.879  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.138  -0.065   0.804  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    4    1    3   27                                             
CONECT    3    2   28   29   30                                             
CONECT    4    7    2    5                                                  
CONECT    5    4    6   31                                                  
CONECT    6    5                                                            
CONECT    7    8    4   32                                                  
CONECT    8    7    9   33   34                                             
CONECT    9   22   10    8   35                                             
CONECT   10   11   12    9                                                  
CONECT   11   10                                                            
CONECT   12   13   10   36   37                                             
CONECT   13   14   12   38   39                                             
CONECT   14   40   15   13   22                                             
CONECT   15   17   16   19   14                                             
CONECT   16   15   41   42   43                                             
CONECT   17   15   44   18                                                  
CONECT   18   17                                                            
CONECT   19   20   15   45   46                                             
CONECT   20   19   21   47   48                                             
CONECT   21   20   22   49   50                                             
CONECT   22   21    9   14   23                                             
CONECT   23   22   51   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    3                                                            
CONECT   29    3                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36   12                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   20                                                            
CONECT   49   21                                                            
CONECT   50   21                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
   -2.1481    2.8023   -3.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0952    1.5194   -2.8653 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4350    1.2486   -2.1745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6038    0.3294   -3.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233   -0.1553   -4.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4859    0.3524   -5.1556 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4742   -0.3692   -3.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5519   -0.1013   -2.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2502   -0.8693   -1.0510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5219   -2.3677   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -2.8599   -2.2718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -3.2433   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8794   -2.7387    1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.2435    1.4562 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0447   -0.7231    2.8611 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3317   -1.4951    3.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5355   -0.9491    3.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248   -0.0763    3.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6705    0.7676    3.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169    1.6418    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    1.1143    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -0.3533    0.2247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5450   -0.3987   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.6630   -3.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1853    2.9940   -4.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9184    2.7615   -4.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.7174   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6792    2.0650   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3949    0.3229   -1.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    1.1659   -2.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -1.0195   -5.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2224   -1.2245   -4.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.3849   -2.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    0.9759   -2.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.7832   -0.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9079   -3.2412    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909   -4.2718   -0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -2.9088    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -3.3518    2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.1695    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5461   -1.0419    4.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.4909    3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6630   -2.5367    4.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8893   -1.9883    3.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0891    1.1761    3.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    0.8580    3.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7337    2.6583    2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    1.7304    1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9746    1.7881   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4871    1.1936    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8901   -1.4028   -0.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.2627   -0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1381   -0.0653    0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 15 17  1  1
 20 21  1  0
 15 16  1  0
 19 15  1  0
 14 40  1  1
 15 14  1  0
 17 44  1  0
 22 21  1  0
 17 18  2  0
 22  9  1  0
 10 11  2  0
 14 13  1  0
  8  7  1  0
 13 12  1  0
  7  4  2  0
 12 10  1  0
  4  2  1  0
 10  9  1  0
  4  5  1  0
 22 14  1  0
  5  6  2  0
 22 23  1  6
  5 31  1  0
  2  1  1  0
  9  8  1  0
  2  3  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  0
 19 46  1  0
 21 49  1  0
 21 50  1  0
 13 38  1  0
 13 39  1  0
 12 36  1  0
 12 37  1  0
  9 35  1  1
 23 51  1  0
 23 52  1  0
 23 53  1  0
  8 33  1  0
  8 34  1  0
 16 41  1  0
 16 42  1  0
 16 43  1  0
  7 32  1  0
  2 27  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
  3 28  1  0
  3 29  1  0
  3 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(1S,4aS,5R,8aR)-1,4a-dimethyl-6-oxo-5-[(2E)-4-oxo-3-(propan-2-yl)but-2-en-1-yl]-decahydronaphthalene-1-carbaldehyde

Traditional Name

(1S,4aS,5R,8aR)-5-[(2E)-3-isopropyl-4-oxobut-2-en-1-yl]-1,4a-dimethyl-6-oxo-hexahydro-2H-naphthalene-1-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]C(=O)C(=C(/[H])C([H])([H])[C@@]1([H])C(=O)C([H])([H])C([H])([H])[C@@]2([H])[C@](C([H])=O)(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]12C([H])([H])[H])\C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O3/c1-14(2)15(12-21)6-7-16-17(23)8-9-18-19(3,13-22)10-5-11-20(16,18)4/h6,12-14,16,18H,5,7-11H2,1-4H3/b15-6-/t16-,18-,19+,20+/m0/s1

InChI Key

DMFGOABZYZPFTC-WGEPLJSISA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Jiniperus chinensis var. kaizuka	JEOL database	Lee, C.-K., et al, J. Nat. Prod. 64, 511 (2001)
Juniperus chinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bicyclic monoterpenoid
Enal
Alpha,beta-unsaturated aldehyde
Cyclic ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
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	3.99	ALOGPS
logP	3.93	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.21 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.75 m³·mol⁻¹	ChemAxon
Polarizability	36.32 Å³	ChemAxon
Number of Rings	2	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

10214235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15479232

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Lee, C.-K., et al. (2001). Lee, C.-K., et al, J. Nat. Prod. 64, 511 (2001). J. Nat. Prod..

Showing NP-Card for 8-oxo-8,14-seco-abiet-12-en-14,19-dial (NP0025590)

MOL for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

3D MOL for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

3D SDF for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

3D-SDF for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

PDB for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

3D PDB for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

SMILES for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

INCHI for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

Structure for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)

3D Structure for NP0025590 (8-oxo-8,14-seco-abiet-12-en-14,19-dial)