Summary
SMILES: Cn1c(cc(=O)c2c1cccc2)c1ccc2c(c1)OCO2InChI: 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,10H2,1H3InChIKey: COBBNRKBTCBWQP-UHFFFAOYSA-N
DeepSMILES: Cnccc=O)cc6cccc6))))))))cccccc6)OCO5
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
Functional groups: c1cOCO1; c=O; cn(c)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire 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
Synonymous chemical names:graveolin, graveoline, rutamine
External chemical identifiers:CID:353825; ChEMBL:CHEMBL1371756; ChEBI:5541; ZINC:ZINC000000265501; MolPort-002-511-146
Chemical structure download