Summary

IMPPAT Phytochemical identifier: IMPHY010187

Phytochemical name: (1S,4As,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Synonymous chemical names:
dehydroabietic acid

External chemical identifiers:
CID:1201531, ChEMBL:CHEMBL2431478, ZINC:ZINC000005447546, SureChEMBL:SCHEMBL222079, MolPort-023-223-770

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Chemical structure information

SMILES:
OC(=O)[C@@]1(C)CCC[C@]2([C@H]1CCc1c2ccc(c1)C(C)C)C

InChI:
InChI=1S/C20H28O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h6,8,12-13,17H,5,7,9-11H2,1-4H3,(H,21,22)/t17-,19-,20+/m1/s1

InChIKey:
NFWKVWVWBFBAOV-RLLQIKCJSA-N

DeepSMILES:
OC=O)[C@@]C)CCC[C@][C@H]6CCcc6cccc6)CC)C))))))))))C

Functional groups:
CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Abietane diterpenoids

NP-Likeness score: 1.936

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Chemical structure download