Summary

IMPPAT Phytochemical identifier: IMPHY002902

Phytochemical name: Irenolone

Synonymous chemical names:
irenolone

External chemical identifiers:
CID:2754650, ChEMBL:CHEMBL1164175, ZINC:ZINC000004293351

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1ccc2c3c1C=C(O)C(=O)c3ccc2

InChI:
InChI=1S/C19H12O3/c20-13-7-4-11(5-8-13)14-9-6-12-2-1-3-15-18(12)16(14)10-17(21)19(15)22/h1-10,20-21H

InChIKey:
UQMKPTIDKHEGFW-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))cccccc6C=CO)C=O)c6ccc%10

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c(-c3ccccc3)ccc3cccc1c23

Scaffold Graph/Node level:
OC1CCC2C(C3CCCCC3)CCC3CCCC1C32

Scaffold Graph level:
CC1CCC2C(C3CCCCC3)CCC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Phenylnaphthalenes

NP-Likeness score: 0.75

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Chemical structure download