Summary

IMPPAT Phytochemical identifier: IMPHY002070

Phytochemical name: Isokhusenic acid

Synonymous chemical names:
isokhusenic acid

External chemical identifiers:
CID:12304515

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Chemical structure information

SMILES:
OC(=O)[C@H]1CCC2=C(C([C@H]3C[C@@]12CC3)(C)C)C

InChI:
InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17)/t10-,12-,15-/m1/s1

InChIKey:
DHPMFKAJSXGYDJ-IXPVHAAZSA-N

DeepSMILES:
OC=O)[C@H]CCC=CC[C@H]C[C@@]96CC5)))))C)C))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCC23CCC(C1)C3

Scaffold Graph/Node level:
C1CC2CCC3CCC2(C1)C3

Scaffold Graph level:
C1CC2CCC3CCC2(C1)C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Zizaane sesquiterpenoids

NP-Likeness score: 1.979

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Chemical structure download