Summary

IMPPAT Phytochemical identifier: IMPHY011575

Phytochemical name: Zizanoic acid

Synonymous chemical names:
khusenic acid, khuseric acid=zizanoic acid, vetivenic acid, zizanoic acid

External chemical identifiers:
CID:21764437, ZINC:ZINC000005455616, FDASRS:6W12127I74, SureChEMBL:SCHEMBL16982358, MolPort-001-742-556

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Chemical structure information

SMILES:
OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=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,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1

InChIKey:
IJGMVUXEZUEDJR-RTWAVKEYSA-N

DeepSMILES:
OC=O)[C@H]CC[C@H][C@]5CC[C@H]C5)CC7=C))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC2CCC3(CCCC13)C2

Scaffold Graph/Node level:
CC1CC2CCC3(CCCC13)C2

Scaffold Graph level:
CC1CC2CCC3(CCCC13)C2

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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: 2.675

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Chemical structure download