Summary

IMPPAT Phytochemical identifier: IMPHY006653

Phytochemical name: Carnosic acid

Synonymous chemical names:
carnosic acid, salvin

External chemical identifiers:
CID:65126, ChEMBL:CHEMBL484853, ChEBI:65585, ZINC:ZINC000003984016, FDASRS:LI791SXT24, SureChEMBL:SCHEMBL9923661, MolPort-005-943-409

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Chemical structure information

SMILES:
OC(=O)[C@@]12CCCC([C@@H]2CCc2c1c(O)c(c(c2)C(C)C)O)(C)C

InChI:
InChI=1S/C20H28O4/c1-11(2)13-10-12-6-7-14-19(3,4)8-5-9-20(14,18(23)24)15(12)17(22)16(13)21/h10-11,14,21-22H,5-9H2,1-4H3,(H,23,24)/t14-,20+/m0/s1

InChIKey:
QRYRORQUOLYVBU-VBKZILBWSA-N

DeepSMILES:
OC=O)[C@]CCCC[C@@H]6CCcc%10cO)ccc6)CC)C)))O))))))))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: Abietane diterpenoids

NP-Likeness score: 2.171

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Chemical structure download