Summary

IMPPAT Phytochemical identifier: IMPHY017267

Phytochemical name: Methyl isopimarate

Synonymous chemical names:
me-isopimarate, methyl isopimarate

External chemical identifiers:
CID:3032412

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Chemical structure information

SMILES:
COC(=O)[C@]1(C)CCC[C@]2([C@H]1CC=C1[C@@H]2CC[C@](C1)(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/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20+,21+/m0/s1

InChIKey:
QMZKBAQNFAMESG-GBMAXXPESA-N

DeepSMILES:
COC=O)[C@]C)CCC[C@][C@H]6CC=C[C@@H]6CC[C@]C6)C)C=C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCCCC2C1

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: 3.283

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Chemical structure download