Summary

IMPPAT Phytochemical identifier: IMPHY004547

Phytochemical name: Zizanal

Synonymous chemical names:
zizanal

External chemical identifiers:
CID:527191, SureChEMBL:SCHEMBL18102157

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Chemical structure information

SMILES:
O=CC1CCC2C31CCC(C3)C(C2=C)(C)C

InChI:
InChI=1S/C15H22O/c1-10-13-5-4-12(9-16)15(13)7-6-11(8-15)14(10,2)3/h9,11-13H,1,4-8H2,2-3H3

InChIKey:
ONCLDGVLVUPPIN-UHFFFAOYSA-N

DeepSMILES:
O=CCCCCC5CCCC5)CC7=C))C)C

Functional groups:
C=C(C)C, CC=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: 3.284

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Chemical structure download