Summary

IMPPAT Phytochemical identifier: IMPHY002216

Phytochemical name: 2-Hydroxy-5-(4-hydroxyphenyl)phenalen-1-one

Synonymous chemical names:
emenolone

External chemical identifiers:
CID:101651627, ZINC:ZINC000238744224

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1cc2C=C(O)C(=O)c3c2c(c1)ccc3

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

InChIKey:
OWLCEBLKTSXXFA-UHFFFAOYSA-N

DeepSMILES:
Occcccc6))cccC=CO)C=O)cc6cc%10)ccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2cc(-c3ccccc3)cc3cccc1c23

Scaffold Graph/Node level:
OC1CCC2CC(C3CCCCC3)CC3CCCC1C32

Scaffold Graph level:
CC1CCC2CC(C3CCCCC3)CC3CCCC1C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Phenylnaphthalenes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.944

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Chemical structure download