Summary

IMPPAT Phytochemical identifier: IMPHY008045

Phytochemical name: Isoamberboin

Synonymous chemical names:
isoamberboin

External chemical identifiers:
CID:14589063, ChEBI:174473, SureChEMBL:SCHEMBL10307511

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Chemical structure information

SMILES:
CC1C(=O)CC2C1C1OC(=O)C(C1C(CC2=C)O)C

InChI:
InChI=1S/C15H20O4/c1-6-4-11(17)13-8(3)15(18)19-14(13)12-7(2)10(16)5-9(6)12/h7-9,11-14,17H,1,4-5H2,2-3H3

InChIKey:
ZAPNUFCAIXITRW-UHFFFAOYSA-N

DeepSMILES:
CCC=O)CCC5COC=O)CC5CCC%10=C)))O)))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CC(=O)OC2C2CC(=O)CC12

Scaffold Graph/Node level:
CC1CCC2CC(O)OC2C2CC(O)CC12

Scaffold Graph level:
CC1CC2CCC(C)C3CC(C)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 3.083

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Chemical structure download