Summary

IMPPAT Phytochemical identifier: IMPHY012632

Phytochemical name: Epishyobunone

Synonymous chemical names:
epishyobunone

External chemical identifiers:
CID:591309, ChEBI:168444

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Chemical structure information

SMILES:
C=CC1(C)CCC(C(=O)C1C(=C)C)C(C)C

InChI:
InChI=1S/C15H24O/c1-7-15(6)9-8-12(10(2)3)14(16)13(15)11(4)5/h7,10,12-13H,1,4,8-9H2,2-3,5-6H3

InChIKey:
GWHRSRIPLDHJHR-UHFFFAOYSA-N

DeepSMILES:
C=CCC)CCCC=O)C6C=C)C))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCCC1

Scaffold Graph/Node level:
OC1CCCCC1

Scaffold Graph level:
CC1CCCCC1

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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: Elemane sesquiterpenoids

NP-Likeness score: 2.781

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Chemical structure download