Summary

IMPPAT Phytochemical identifier: IMPHY006892

Phytochemical name: (2S)-4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one

Synonymous chemical names:
onitisin

External chemical identifiers:
CID:46849086, ZINC:ZINC000014618153, MolPort-035-706-175

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Chemical structure information

SMILES:
OCCc1c(C)c2c(c(c1C)O)C[C@@](C2=O)(C)CO

InChI:
InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3/t15-/m0/s1

InChIKey:
DKTHZTCRZGYKCV-HNNXBMFYSA-N

DeepSMILES:
OCCccC)cccc6C))O))C[C@@]C5=O))C)CO

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: 2.268

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Chemical structure download