Summary

IMPPAT Phytochemical identifier: IMPHY003077

Phytochemical name: Onitin

Synonymous chemical names:
4-hydroxy-6-(2-hydroxy-ethyl)-2,2,5,7-tetramethyl-indanone, onitin

External chemical identifiers:
CID:3085044, ChEMBL:CHEMBL261243, ZINC:ZINC000014618143, SureChEMBL:SCHEMBL16489156, MolPort-022-398-788

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Chemical structure information

SMILES:
OCCc1c(C)c2c(c(c1C)O)CC(C2=O)(C)C

InChI:
InChI=1S/C15H20O3/c1-8-10(5-6-16)9(2)13(17)11-7-15(3,4)14(18)12(8)11/h16-17H,5-7H2,1-4H3

InChIKey:
IWRJCMQFEMXOML-UHFFFAOYSA-N

DeepSMILES:
OCCccC)cccc6C))O))CCC5=O))C)C

Functional groups:
CO, cC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCc2ccccc21

Scaffold Graph/Node level:
OC1CCC2CCCCC12

Scaffold Graph level:
CC1CCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

ClassyFire Subclass: Indanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Illudalane sesquiterpenoids

NP-Likeness score: 2.053

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Chemical structure download