Summary

IMPPAT Phytochemical identifier: IMPHY004963

Phytochemical name: (5S)-2-methyl-5-[5-(2-methylpropyl)furan-3-yl]cyclohex-2-en-1-one

Synonymous chemical names:
bilobanone

External chemical identifiers:
CID:5315457

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Chemical structure information

SMILES:
CC(Cc1occ(c1)[C@H]1CC=C(C(=O)C1)C)C

InChI:
InChI=1S/C15H20O2/c1-10(2)6-14-7-13(9-17-14)12-5-4-11(3)15(16)8-12/h4,7,9-10,12H,5-6,8H2,1-3H3/t12-/m0/s1

InChIKey:
ORQIZUYAGXZVPI-LBPRGKRZSA-N

DeepSMILES:
CCCcoccc5)[C@H]CC=CC=O)C6))C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(c2ccoc2)C1

Scaffold Graph/Node level:
OC1CCCC(C2CCOC2)C1

Scaffold Graph level:
CC1CCCC(C2CCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.819

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Chemical structure download