Summary

IMPPAT Phytochemical identifier: IMPHY002821

Phytochemical name: (2S,3S)-6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one

Synonymous chemical names:
pterosin j

External chemical identifiers:
CID:148419, ZINC:ZINC000006070273

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Chemical structure information

SMILES:
ClCCc1c(C)cc2c(c1C)C(=O)[C@H]([C@@H]2O)C

InChI:
InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3/t9-,13-/m0/s1

InChIKey:
QKHXGZXWZRQICQ-ZANVPECISA-N

DeepSMILES:
ClCCccC)cccc6C))C=O)[C@H][C@@H]5O))C

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

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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-Likeness score: 1.987

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Chemical structure download