Summary

IMPPAT Phytochemical identifier: IMPHY011367

Phytochemical name: Graveoline

Synonymous chemical names:
graveolin, graveoline, rutamine

External chemical identifiers:
CID:353825, ChEMBL:CHEMBL1371756, ChEBI:5541, ZINC:ZINC000000265501, MolPort-002-511-146

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Chemical structure information

SMILES:
Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2

InChI:
InChI=1S/C17H13NO3/c1-18-13-5-3-2-4-12(13)15(19)9-14(18)11-6-7-16-17(8-11)21-10-20-16/h2-9H,10H2,1H3

InChIKey:
COBBNRKBTCBWQP-UHFFFAOYSA-N

DeepSMILES:
Cnccc=O)cc6cccc6))))))))cccccc6)OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccc3c(c2)OCO3)[nH]c2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCC3OCOC3C2)NC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCC3C2)CC2CCCCC12

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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: Anthranilic acid alkaloids

NP Classifier Class: Quinoline alkaloids

NP-Likeness score: 0.003

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Chemical structure download