NP-MRD: Showing NP-Card for methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (NP0168735)

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Record Information

Version

2.0

Created at

2022-09-03 04:35:29 UTC

Updated at

2022-09-03 04:35:30 UTC

NP-MRD ID

NP0168735

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

Description

METHYL DEHYDROABIETATE, also known as methyl dehydroabietic acid, belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is found in Calocedrus decurrens and Picea abies. methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate was first documented in 2018 (PMID: 29892399). Based on a literature review a small amount of articles have been published on METHYL DEHYDROABIETATE (PMID: 34097104) (PMID: 30840453) (PMID: 29940188) (PMID: 29334664).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
   -5.2257    2.6972    1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6361    1.5233    0.7838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    1.4620    0.2295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    2.5261    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7530    0.2230   -0.2949 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3116    0.0865   -1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2791   -0.9138    0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4577   -2.1389    0.5069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9795   -1.9801    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733   -0.9884   -0.5360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8745   -1.6079   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -0.6940   -0.5094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7585   -1.1560   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.8672   -1.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510   -0.1085   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    0.1763   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580   -0.3044    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3560    1.6776   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    0.3489    0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166    0.0584    0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5428    0.5784    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    0.6363    1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    0.3185   -0.2220 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3355    2.4967    1.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9140    2.9479    2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1282    3.5632    0.5954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5520    0.2386   -2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    0.9131   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9389   -0.8229   -1.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4378   -0.6061    1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2961   -1.1523    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7433   -2.8145   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7248   -2.7564    1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5569   -2.9693    0.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5326   -1.7968    1.5152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9118   -1.9704   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.5936   -1.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534   -1.0246   -2.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -1.7536   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882   -1.2510   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636   -0.3020   -1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3906   -1.2755    1.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    0.4474    1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8534   -0.3894    0.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    2.2509    0.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    1.9741   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4606    1.8210   -0.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    0.9584    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -0.0024    2.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    1.6049    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2653    1.6331    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036   -0.0729    1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228    1.1515   -0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  5  3  1  1
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  6
 10 23  1  0
 23 22  1  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  2  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 23  5  1  0
 12 20  1  0
 12 10  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  6 27  1  0
  6 28  1  0
  6 29  1  0
  7 30  1  0
  7 31  1  0
  8 32  1  0
  8 33  1  0
  9 34  1  0
  9 35  1  0
 11 36  1  0
 11 37  1  0
 11 38  1  0
 23 53  1  6
 22 51  1  0
 22 52  1  0
 21 49  1  0
 21 50  1  0
 19 48  1  0
 14 40  1  0
 13 39  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
M  END


  Mrv1652309032206352D          

 23 25  0  0  1  0            999 V2000
   -1.3918   -4.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165   -3.8716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053   -2.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.7770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4452   -3.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.7770    0.0000 C   0  0  2  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  2  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  6  0  0  0
 10 23  1  0  0  0  0
  5 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168735

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=CC=C21)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+,21+/m0/s1

> <INCHI_KEY>
PGZCJOPTDHWYES-CEWLAPEOSA-N

> <FORMULA>
C21H30O2

> <MOLECULAR_WEIGHT>
314.469

> <EXACT_MASS>
314.224580206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.03861076421631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,4aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

> <ALOGPS_LOGP>
6.29

> <JCHEM_LOGP>
5.894658784000001

> <ALOGPS_LOGS>
-6.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.102102167670511

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
94.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.07e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,4aS,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -2.598  -7.754   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.151  -7.227   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.883  -5.710   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.063  -4.720   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -5.184   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.831  -6.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.564  -2.516   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.104  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.874  -3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.644  -2.516   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -2.516   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -2.516   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.804  -2.516   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -5.184   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724  -5.184   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.184  -5.184   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.414  -6.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.874  -6.517   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.104  -5.184   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   23                                             
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12   23                                             
CONECT   11   10                                                            
CONECT   12   10   13   20                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   15   20                                                       
CONECT   20   19   12   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   10    5                                                  
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Value	Source
METHYL dehydroabietic acid	Generator

Chemical Formula

C₂₁H₃₀O₂

Average Mass

314.4690 Da

Monoisotopic Mass

314.22458 Da

IUPAC Name

methyl (1R,4aS,10aS)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate

Traditional Name

methyl (1R,4aS,10aS)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CCC1=CC(=CC=C21)C(C)C

InChI Identifier

InChI=1S/C21H30O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h7,9,13-14,18H,6,8,10-12H2,1-5H3/t18-,20+,21+/m0/s1

InChI Key

PGZCJOPTDHWYES-CEWLAPEOSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Calocedrus decurrens	LOTUS Database	35616633
Picea abies	LOTUS Database	35616633

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
Benzenoid
Methyl ester
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
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	6.29	ALOGPS
logP	5.89	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	94.21 m³·mol⁻¹	ChemAxon
Polarizability	38.04 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

C00045291

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

92215325

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang X, Wang L, Chen X, Zhou D, Xiao H, Wei X, Liang J: Catalytic methyl esterification of colophony over ZnO/SFCCR with subcritical CO(2): catalytic performance, reaction pathway and kinetics. R Soc Open Sci. 2018 May 2;5(5):172124. doi: 10.1098/rsos.172124. eCollection 2018 May. [PubMed:29892399 ]
Sivakumar K, Kannappan S, Vijayakumar B, Jithendran KP, Balasubramaniam S, Panigrahi A: Molecular docking study of bio-inhibitors extracted from marine macro-alga Ulva fasciata against hemolysin protein of luminescence disease-causing Vibrio harveyi. Arch Microbiol. 2021 Sep;203(7):4243-4258. doi: 10.1007/s00203-021-02408-1. Epub 2021 Jun 7. [PubMed:34097104 ]
Hamulic D, Stadler M, Hering S, Padron JM, Bassett R, Rivas F, Loza-Mejia MA, Dea-Ayuela MA, Gonzalez-Cardenete MA: Synthesis and Biological Studies of (+)-Liquiditerpenoic Acid A (Abietopinoic Acid) and Representative Analogues: SAR Studies. J Nat Prod. 2019 Apr 26;82(4):823-831. doi: 10.1021/acs.jnatprod.8b00884. Epub 2019 Mar 6. [PubMed:30840453 ]
Burcova Z, Kreps F, Greifova M, Jablonsky M, Haz A, Schmidt S, Surina I: Antibacterial and antifungal activity of phytosterols and methyl dehydroabietate of Norway spruce bark extracts. J Biotechnol. 2018 Sep 20;282:18-24. doi: 10.1016/j.jbiotec.2018.06.340. Epub 2018 Jun 22. [PubMed:29940188 ]
Yoshioka H, Mizuno Y, Yamaguchi T, Ichimaru Y, Takeya K, Hitotsuyanagi Y, Nonogaki T, Aoyagi Y: Methyl dehydroabietate counters high fat diet-induced insulin resistance and hepatic steatosis by modulating peroxisome proliferator-activated receptor signaling in mice. Biomed Pharmacother. 2018 Mar;99:214-219. doi: 10.1016/j.biopha.2018.01.064. [PubMed:29334664 ]
LOTUS database [Link]

Showing NP-Card for methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (NP0168735)

MOL for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D MOL for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D SDF for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D-SDF for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

PDB for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D PDB for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

SMILES for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

INCHI for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

Structure for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)

3D Structure for NP0168735 (methyl (1r,4as,10as)-7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate)