Summary
IMPPAT Phytochemical identifier: IMPPAT3_PHYID006688
Phytochemical name: Pareirubrine
Synonymous chemical names:pareirubrine a, pareirubrine, Pareirubrine A, Pareirubrine, pareirubrines a
External chemical identifiers:CID:CID_197551
Chemical structure information
SMILES:
COc1c2-c3nccc4c3c(-c2ccc(=O)c1O)c(OC)c(c4OC)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/h5-8H,1-4H3,(H,22,23)InChIKey:
VEZOPPGUPLMWKT-UHFFFAOYSA-NDeepSMILES:
COcc-cncccc6c-c9ccc=O)c%14O))))))cOC))cc6OC)))OCFunctional groups:
cOC, cnc, c=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccc2c(cc1)-c1nccc3cccc-2c13Scaffold Graph/Node level:
OC1CCC2C(CC1)C1NCCC3CCCC2C31Scaffold Graph level:
CC1CCC2C(CC1)C1CCCC3CCCC2C31
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Isoquinolines and derivatives
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids
NP-Likeness score: 1.322
Chemical structure download
