Summary

IMPPAT Phytochemical identifier: IMPHY004657

Phytochemical name: 8-Oxocoptisine

Synonymous chemical names:
8-oxocoptisine

External chemical identifiers:
CID:5245667, ChEMBL:CHEMBL3612189, ZINC:ZINC000013459011, SureChEMBL:SCHEMBL16168521, MolPort-039-338-894

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Chemical structure information

SMILES:
O=c1c2c(ccc3c2OCO3)cc2-c3c(CCn12)cc1c(c3)OCO1

InChI:
InChI=1S/C19H13NO5/c21-19-17-11(1-2-14-18(17)25-9-22-14)5-13-12-7-16-15(23-8-24-16)6-10(12)3-4-20(13)19/h1-2,5-7H,3-4,8-9H2

InChIKey:
UCAFJBSQKXVPDX-UHFFFAOYSA-N

DeepSMILES:
O=ccccccc6OCO5)))))))cc-ccCCn%106)))cccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3

Scaffold Graph/Node level:
OC1C2C(CCC3OCOC32)CC2C3CC4OCOC4CC3CCN12

Scaffold Graph level:
CC1C2CCC3CC4CCCC4CC3C2CC2CCC3CCCC3C21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Protoberberine alkaloids

NP-Likeness score: 0.561

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Chemical structure download