Summary

IMPPAT Phytochemical identifier: IMPHY009491

Phytochemical name: Casimiroin

Synonymous chemical names:
casimiroin

External chemical identifiers:
CID:124075, ChEMBL:CHEMBL492762, ChEBI:3452, ZINC:ZINC000000900156, FDASRS:1X2A1U6BH3, SureChEMBL:SCHEMBL6244731, MolPort-028-745-484

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Chemical structure information

SMILES:
COc1cc(=O)n(c2c1ccc1c2OCO1)C

InChI:
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

InChIKey:
DPXXJCMMMXZVSW-UHFFFAOYSA-N

DeepSMILES:
COccc=O)ncc6cccc6OCO5)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2[nH]1)OCO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCOC3C2N1

Scaffold Graph level:
CC1CCC2CCC3CCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Quinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids, Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.632

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Chemical structure download