Summary

IMPPAT Phytochemical identifier: IMPHY009315

Phytochemical name: Pinifolic Acid

Synonymous chemical names:
(+)-pinifolic-acid, pinifolic acid

External chemical identifiers:
CID:12314311, ChEMBL:CHEMBL2048915

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Chemical structure information

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

InChI:
InChI=1S/C20H32O4/c1-13(12-17(21)22)6-8-15-14(2)7-9-16-19(15,3)10-5-11-20(16,4)18(23)24/h13,15-16H,2,5-12H2,1,3-4H3,(H,21,22)(H,23,24)/t13-,15-,16+,19+,20+/m0/s1

InChIKey:
HPQKNJHVWUWAOR-QBSBYYDBSA-N

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

Functional groups:
C=C(C)C, CC(=O)O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C1

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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: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 2.66

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Chemical structure download