Summary
SMILES: COc1c(OC)c2c3C=CC(=O)C(=O)C(=c3c3=c2c(c1OC)cc[nH]3)OCInChI: InChI=1S/C20H17NO6/c1-24-17-10-7-8-21-15-12(10)13(19(26-3)20(17)27-4)9-5-6-11(22)16(23)18(25-2)14(9)15/h5-8,21H,1-4H3InChIKey: ALZVZHLQANZNQJ-UHFFFAOYSA-N
DeepSMILES: COccOC))ccC=CC=O)C=O)C=c7c=c%10cc%14OC)))cc[nH]6)))))))OC
Scaffold Graph/Node/Bond level: O=C1C=Cc2c(c3[nH]ccc4cccc2c4=3)=CC1=O
Scaffold Graph/Node level: OC1CCC2C(CC1O)C1NCCC3CCCC2C31
Scaffold Graph level: CC1CCC2C(CC1C)C1CCCC3CCCC2C31
Functional groups: COC; cC=CC(=O)C(C)=O; cOC; c[nH]c
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
Synonymous chemical names:pareirubrine, pareirubrine a, pareirubrines a
External chemical identifiers:CID:5492675
Chemical structure download