Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007476

Phytochemical name: Oxychelerythrine

Synonymous chemical names:
oxychelerythrine, 6-oxochelerythrine, Oxychelerythrine

External chemical identifiers:
CID:CID_147279, ChEBI:CHEBI:31141, ZINC:ZINC000000900932, SureChEMBL:SCHEMBL10633372, MolPort-039-338-210

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1c(=O)n(C)c1c2ccc2c1cc1OCOc1c2

InChI:
InChI=1S/C21H17NO5/c1-22-19-13(5-4-11-8-16-17(9-14(11)19)27-10-26-16)12-6-7-15(24-2)20(25-3)18(12)21(22)23/h4-9H,10H2,1-3H3

InChIKey:
IHTXRYTWDARUKX-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6c=O)nC)cc6cccc6ccOCOc5c9

Functional groups:
cOC, c=O, cn(C)c, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c2c3cc4c(cc3ccc2c2ccccc12)OCO4

Scaffold Graph/Node level:
OC1NC2C3CC4OCOC4CC3CCC2C2CCCCC12

Scaffold Graph level:
CC1CC2C3CC4CCCC4CC3CCC2C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.558

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Chemical structure download