Summary

IMPPAT Phytochemical identifier: IMPHY002834

Phytochemical name: Halleridone

Synonymous chemical names:
halleridone

External chemical identifiers:
CID:146831, SureChEMBL:SCHEMBL10523903

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Chemical structure information

SMILES:
O=C1C=CC2(C(C1)OCC2)O

InChI:
InChI=1S/C8H10O3/c9-6-1-2-8(10)3-4-11-7(8)5-6/h1-2,7,10H,3-5H2

InChIKey:
HSGPAWIMHOPPDA-UHFFFAOYSA-N

DeepSMILES:
O=CC=CCCC6)OCC5))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2CCOC2C1

Scaffold Graph/Node level:
OC1CCC2CCOC2C1

Scaffold Graph level:
CC1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzofurans

NP-Likeness score: 3.462

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Chemical structure download