Summary

IMPPAT Phytochemical identifier: IMPHY005043

Phytochemical name: (-)-Isoshyobunone

Synonymous chemical names:
isoshyobunone

External chemical identifiers:
CID:5318673, ChEMBL:CHEMBL1814554, ChEBI:68150, ZINC:ZINC000095536915

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Chemical structure information

SMILES:
C=C[C@]1(C)CC[C@H](C(=O)C1=C(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/h7,10,12H,1,8-9H2,2-6H3/t12-,15+/m0/s1

InChIKey:
YMIHAYABXZORPU-SWLSCSKDSA-N

DeepSMILES:
C=C[C@]C)CC[C@H]C=O)C6=CC)C))))CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCC1=O

Scaffold Graph/Node level:
CC1CCCCC1O

Scaffold Graph level:
CC1CCCCC1C

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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: 2.495

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Chemical structure download