Summary

IMPPAT Phytochemical identifier: IMPHY009664

Phytochemical name: 7beta-Hydroxydehydroabietic acid

Synonymous chemical names:
7-b-hydroxydehydroabietic acid, 7beta-hydroxydehydroabietic acid

External chemical identifiers:
CID:13370052, ChEMBL:CHEMBL604787, ZINC:ZINC000013302302, SureChEMBL:SCHEMBL13923391

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Chemical structure information

SMILES:
OC(=O)[C@]1(C)CCC[C@]2([C@H]1C[C@H](O)c1c2ccc(c1)C(C)C)C

InChI:
InChI=1S/C20H28O3/c1-12(2)13-6-7-15-14(10-13)16(21)11-17-19(15,3)8-5-9-20(17,4)18(22)23/h6-7,10,12,16-17,21H,5,8-9,11H2,1-4H3,(H,22,23)/t16-,17+,19+,20+/m0/s1

InChIKey:
GPFVBJYXFRIOFB-ONCXSQPRSA-N

DeepSMILES:
OC=O)[C@]C)CCC[C@][C@H]6C[C@H]O)cc6cccc6)CC)C))))))))))C

Functional groups:
CC(=O)O, CO

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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: Podocarpane diterpenoids

NP-Likeness score: 2.168

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Chemical structure download