Summary

IMPPAT Phytochemical identifier: IMPHY001307

Phytochemical name: Isoshinanolone

Synonymous chemical names:
isoshinanolone

External chemical identifiers:
CID:443777, ChEMBL:CHEMBL2023569, ChEBI:31733

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Chemical structure information

SMILES:
C[C@@H]1CC(=O)c2c([C@@H]1O)cccc2O

InChI:
InChI=1S/C11H12O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-4,6,11-12,14H,5H2,1H3/t6-,11-/m1/s1

InChIKey:
YUPNHTWYVBHLMG-KSBSHMNSSA-N

DeepSMILES:
C[C@@H]CC=O)cc[C@@H]6O))cccc6O

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: Naphthoquinones

NP-Likeness score: 1.991

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Chemical structure download