Summary

IMPPAT Phytochemical identifier: IMPHY010361

Phytochemical name: (4S)-4,8-dihydroxytetralin-1-one

Synonymous chemical names:
(-)-regiolone, (-)-regiolone(4,8-dihydroxy-1-tetralone), regiolone,(-)-

External chemical identifiers:
CID:13369486, ChEMBL:CHEMBL3318321, ZINC:ZINC000013460027, SureChEMBL:SCHEMBL6281138

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Chemical structure information

SMILES:
O[C@H]1CCC(=O)c2c1cccc2O

InChI:
InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1

InChIKey:
ZXYYTDCENDYKBR-ZETCQYMHSA-N

DeepSMILES:
O[C@H]CCC=O)cc6cccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCc2ccccc21

Scaffold Graph/Node level:
OC1CCCC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Tetralins

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenones, Naphthoquinones

NP-Likeness score: 1.709

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Chemical structure download