Summary
IMPPAT Phytochemical identifier: IMPHY000656
Phytochemical name: Cornigerine
Synonymous chemical names:cornigerine
External chemical identifiers:CID:100188, SureChEMBL:SCHEMBL8102208
Chemical structure information
SMILES:
COc1c2-c3ccc(c(=O)cc3C(CCc2cc2c1OCO2)NC(=O)C)OCInChI:
InChI=1S/C21H21NO6/c1-11(23)22-15-6-4-12-8-18-20(28-10-27-18)21(26-3)19(12)13-5-7-17(25-2)16(24)9-14(13)15/h5,7-9,15H,4,6,10H2,1-3H3,(H,22,23)InChIKey:
DCYAJVOKJAFSES-UHFFFAOYSA-NDeepSMILES:
COcc-ccccc=O)cc7CCCc%12ccc%16OCO5)))))))))NC=O)C)))))))OCFunctional groups:
CNC(C)=O, c1cOCO1, c=O, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cccc2c(c1)CCCc1cc3c(cc1-2)OCO3Scaffold Graph/Node level:
OC1CCCC2C(CCCC3CC4OCOC4CC32)C1Scaffold Graph level:
CC1CCCC2C(CCCC3CC4CCCC4CC32)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzodioxoles
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Phenethylisoquinoline alkaloids
NP-Likeness score: 1.055
Chemical structure download
