Summary
SMILES: COc1cc2-c3nccc4c3c(-c2ccc1=O)c(OC)c(c4OC)OCInChI: InChI=1S/C20H17NO5/c1-23-14-9-12-10(5-6-13(14)22)16-15-11(7-8-21-17(12)15)18(24-2)20(26-4)19(16)25-3/h5-9H,1-4H3InChIKey: LSZCTBVMSGTFLL-UHFFFAOYSA-N
DeepSMILES: COccc-cncccc6c-c9ccc%14=O)))))cOC))cc6OC)))OC
Scaffold Graph/Node/Bond level: O=c1ccc2c(cc1)-c1nccc3cccc-2c13
Scaffold Graph/Node level: OC1CCC2C(CC1)C1NCCC3CCCC2C31
Scaffold Graph level: CC1CCC2C(CC1)C1CCCC3CCCC2C31
Functional groups: c=O; cOC; cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Isoquinolines and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids|Isoquinoline alkaloids
Synonymous chemical names:isoimerubrine
External chemical identifiers:CID:9884814
Chemical structure download