NP-MRD: Showing NP-Card for (+)-Abieta-8,11,13-trien-18-yl-succinate (NP0082981)

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Record Information

Version

2.0

Created at

2022-04-29 04:02:31 UTC

Updated at

2022-04-29 04:02:31 UTC

NP-MRD ID

NP0082981

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Abieta-8,11,13-trien-18-yl-succinate

Description

CHEMBL599789 belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. (+)-Abieta-8,11,13-trien-18-yl-succinate is found in Larix kaempferi. Based on a literature review very few articles have been published on CHEMBL599789.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206022D          

 28 30  0  0  1  0            999 V2000
   -3.9523   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -1.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7405   -3.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5650   -3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -5.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -6.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -6.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
  3 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
   -5.4409    1.0018    3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422    1.0677    1.5822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8027    0.0451    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5039    0.8255    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    1.7970   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8338    1.5360   -0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.3225   -0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.6626    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547   -0.3874    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482   -1.9880    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5764   -1.9641    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314   -0.6451   -0.3538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9529   -0.0229   -1.3808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3516   -1.0131   -2.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.1659   -1.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174    0.7046   -2.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6537   -0.4469   -2.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832   -0.7610   -0.7790 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9267   -2.1795   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    0.1448    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379   -0.1688   -0.3112 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    0.4786    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4599    1.3521    1.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1310    0.1418   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    0.9643    0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315    0.7649    2.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1854   -0.0346    2.5533 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8536    1.4323    2.9814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9094    0.0963    3.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401    0.9461    3.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7888    1.9167    3.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1268    2.0864    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3798   -0.1478    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5536    0.4232    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3336   -0.8933    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636    2.7751   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4202    2.3116   -1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662   -1.1656    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287   -2.3732    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137   -2.7116   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603   -2.8249   -0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0959   -2.1276    1.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0714    0.0499    0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2452   -0.5105   -3.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176   -1.3149   -2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -1.9479   -2.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9477    1.7153   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    1.8528   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.6025   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    0.4324   -3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.2214   -2.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -1.3763   -2.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.5193    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -2.8519   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0411   -2.0711   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    1.2058   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1170   -0.0015    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2507    0.2909   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2591   -0.9275    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1330    0.6331    0.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0303    2.0439    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3893    0.8680    3.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  9  2  0
  9  8  1  0
  8  7  2  0
  7  6  1  0
  6  5  2  0
  7 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  6
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 28  1  0
 26 27  2  0
 18 12  1  0
 12 11  1  0
 11 10  1  0
  5  4  1  0
 12 13  1  0
 10  8  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  1
  3 33  1  0
  3 34  1  0
  3 35  1  0
  9 38  1  0
  6 37  1  0
  5 36  1  0
 14 44  1  0
 14 45  1  0
 14 46  1  0
 15 47  1  0
 15 48  1  0
 16 49  1  0
 16 50  1  0
 17 51  1  0
 17 52  1  0
 19 53  1  0
 19 54  1  0
 19 55  1  0
 20 56  1  0
 20 57  1  0
 24 58  1  0
 24 59  1  0
 25 60  1  0
 25 61  1  0
 28 62  1  0
 12 43  1  1
 11 41  1  0
 11 42  1  0
 10 39  1  0
 10 40  1  0
M  END


  Mrv1652304292206022D          

 28 30  0  0  1  0            999 V2000
   -3.9523   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6906   -1.8042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3033   -2.5326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7405   -3.2322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5650   -3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -3.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -3.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -3.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1414   -4.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -5.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -5.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904   -4.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -6.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284   -6.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3667   -6.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1777   -3.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331   -0.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9762   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1673   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -1.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.6292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  6  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
  3 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0082981

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCC[C@@](C)(COC(=O)CCC(O)=O)[C@@H]1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h6,8,14,16,20H,5,7,9-13,15H2,1-4H3,(H,25,26)/t20-,23-,24+/m0/s1

> <INCHI_KEY>
FEUZNFQHDSTKOI-NKKJXINNSA-N

> <FORMULA>
C24H34O4

> <MOLECULAR_WEIGHT>
386.532

> <EXACT_MASS>
386.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.014367175219434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

> <ALOGPS_LOGP>
5.60

> <JCHEM_LOGP>
5.542289129666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.183182742052376

> <JCHEM_PKA_STRONGEST_BASIC>
-7.039713811392096

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
109.54629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -7.378  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.562  -3.314   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.022  -3.368   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.300  -4.727   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.116  -6.033   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.655  -5.980   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.393  -7.393   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.854  -7.447   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.037  -6.141   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.760  -4.781   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.131  -8.807   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.947 -10.113   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.486 -10.059   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.209  -8.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.224 -11.472   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.040 -12.778   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.685 -11.526   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.932  -7.339   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.915  -1.832   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.689  -2.598   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.355  -3.368   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.021  -2.598   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.021  -1.058   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.312  -3.368   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.646  -2.598   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.980  -3.368   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.313  -2.598   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       2.980  -4.908   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   19   20                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   18                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18    5                                                            
CONECT   19    3                                                            
CONECT   20    3   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₄

Average Mass

386.5320 Da

Monoisotopic Mass

386.24571 Da

IUPAC Name

4-{[(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

Traditional Name

4-{[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methoxy}-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C1=CC2=C(C=C1)[C@@]1(C)CCC[C@@](C)(COC(=O)CCC(O)=O)[C@@H]1CC2

InChI Identifier

InChI=1S/C24H34O4/c1-16(2)17-6-8-19-18(14-17)7-9-20-23(3,12-5-13-24(19,20)4)15-28-22(27)11-10-21(25)26/h6,8,14,16,20H,5,7,9-13,15H2,1-4H3,(H,25,26)/t20-,23-,24+/m0/s1

InChI Key

FEUZNFQHDSTKOI-NKKJXINNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Larix kaempferi	Plant	KNApSAcK

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
Cumene
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	5.6	ALOGPS
logP	5.54	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	4.18	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.55 m³·mol⁻¹	ChemAxon
Polarizability	45.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24651063

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46230266

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Abieta-8,11,13-trien-18-yl-succinate (NP0082981)

MOL for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

3D MOL for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

3D SDF for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

3D-SDF for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

PDB for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

3D PDB for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

SMILES for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

INCHI for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

Structure for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)

3D Structure for NP0082981 ((+)-Abieta-8,11,13-trien-18-yl-succinate)