Summary

IMPPAT Phytochemical identifier: IMPHY005316

Phytochemical name: Erythrocentaurin

Synonymous chemical names:
erythrocentaurin, erythrocentaurine

External chemical identifiers:
CID:191120, ChEMBL:CHEMBL3397161, ZINC:ZINC000003652723, FDASRS:295RS6D94V, SureChEMBL:SCHEMBL1649253, MolPort-047-585-543

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Chemical structure information

SMILES:
O=Cc1cccc2c1CCOC2=O

InChI:
InChI=1S/C10H8O3/c11-6-7-2-1-3-9-8(7)4-5-13-10(9)12/h1-3,6H,4-5H2

InChIKey:
TUADBWMDDLWUME-UHFFFAOYSA-N

DeepSMILES:
O=Ccccccc6CCOC6=O

Functional groups:
cC(=O)OC, cC=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCCc2ccccc21

Scaffold Graph/Node level:
OC1OCCC2CCCCC21

Scaffold Graph level:
CC1CCCC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 2-benzopyrans

NP-Likeness score: 1.028

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Chemical structure download