Summary

IMPPAT Phytochemical identifier: IMPHY013034

Phytochemical name: Methyl pimarate

Synonymous chemical names:
methyl pimarate

External chemical identifiers:
CID:11023516, ZINC:ZINC000111333372, FDASRS:86E2ZX520X

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Chemical structure information

SMILES:
COC(=O)[C@]1(C)CCC[C@]2([C@H]1CCC1=C[C@](CC[C@H]21)(C)C=C)C

InChI:
InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,14,16-17H,1,7-13H2,2-5H3/t16-,17+,19+,20+,21+/m0/s1

InChIKey:
BGCXKCIPDDNDEV-MIGBRYPXSA-N

DeepSMILES:
COC=O)[C@]C)CCC[C@][C@H]6CCC=C[C@]CC[C@H]%106)))C)C=C))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCC3CCCCC3C2CCC1

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: Pimarane and Isopimarane diterpenoids

NP-Likeness score: 3.101

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Chemical structure download