Summary
SMILES: COC1=CC2=C3C=c4ccc(c(c4=C[NH+]3CCC2=CC1=O)OC)OInChI: InChI=1S/C19H17NO4/c1-23-18-9-13-12(8-17(18)22)5-6-20-10-14-11(7-15(13)20)3-4-16(21)19(14)24-2/h3-4,7-10,21H,5-6H2,1-2H3/p+1InChIKey: XXLNLCVMHJBPLJ-UHFFFAOYSA-O
DeepSMILES: COC=CC=CC=cccccc6=C[NH+]%10CCC%14=CC%18=O)))))))))OC)))O
Scaffold Graph/Node/Bond level: O=C1C=CC2=C3C=c4ccccc4=C[NH+]3CCC2=C1
Scaffold Graph/Node level: OC1CCC2C(CCN3CC4CCCCC4CC23)C1
Scaffold Graph level: CC1CCC2C(CCC3CC4CCCCC4CC32)C1
Functional groups: CC1=C2C=C(OC)C(=O)C=C2CC[NH+]1C; cO; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Protoberberine alkaloids and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Protoberberine alkaloids|Isoquinoline alkaloids
Synonymous chemical names:dehydrodiscretamine
External chemical identifiers:CID:102316663; ZINC:ZINC000005999210
Chemical structure download