Summary

IMPPAT Phytochemical identifier: IMPHY009519

Phytochemical name: 3-(2-Hydroxyethyl)quinazolin-4-one

Synonymous chemical names:
echinozolinone

External chemical identifiers:
CID:12943120, ChEMBL:CHEMBL1163168, ZINC:ZINC000014684764, SureChEMBL:SCHEMBL875704, MolPort-006-808-608

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Chemical structure information

SMILES:
OCCn1cnc2c(c1=O)cccc2

InChI:
InChI=1S/C10H10N2O2/c13-6-5-12-7-11-9-4-2-1-3-8(9)10(12)14/h1-4,7,13H,5-6H2

InChIKey:
OCFIUNGSKQZESJ-UHFFFAOYSA-N

DeepSMILES:
OCCncnccc6=O))cccc6

Functional groups:
CO, c=O, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]cnc2ccccc12

Scaffold Graph/Node level:
OC1NCNC2CCCCC12

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazanaphthalenes

ClassyFire Subclass: Benzodiazines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Quinazoline alkaloids

NP-Likeness score: -1.111

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Chemical structure download