Summary

IMPPAT Phytochemical identifier: IMPHY014363

Phytochemical name: (1R,4aS,9S,10aR)-9-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid

Synonymous chemical names:
7b,15-dihydroxy-dehydroabietic acid, 7beta,15-dihydroxydehydroabietic acid

External chemical identifiers:
CID:21626423, ChEMBL:CHEMBL604673, ZINC:ZINC000013302736

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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(O)(C)C)C

InChI:
InChI=1S/C20H28O4/c1-18(2,24)12-6-7-14-13(10-12)15(21)11-16-19(14,3)8-5-9-20(16,4)17(22)23/h6-7,10,15-16,21,24H,5,8-9,11H2,1-4H3,(H,22,23)/t15-,16+,19+,20+/m0/s1

InChIKey:
ALGYTGOYQATWBA-LNKGRISISA-N

DeepSMILES:
OC=O)[C@]C)CCC[C@][C@H]6C[C@H]O)cc6cccc6)CO)C)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: 2.324

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Chemical structure download