Summary
SMILES: COc1c(OC)ccc2c1CN(C)CCc1c(C(=O)C2)cc2c(c1)OCO2InChI: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3InChIKey: HYBRYAPKQCZIAE-UHFFFAOYSA-N
DeepSMILES: COccOC))cccc6CNC)CCccC=O)C%10))cccc6)OCO5
Scaffold Graph/Node/Bond level: O=C1Cc2ccccc2CNCCc2cc3c(cc21)OCO3
Scaffold Graph/Node level: OC1CC2CCCCC2CNCCC2CC3OCOC3CC12
Scaffold Graph level: CC1CC2CCCCC2CCCCC2CC3CCCC3CC12
Functional groups: CN(C)C; c1cOCO1; cC(C)=O; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Protopine alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids|Protopine alkaloids
Synonymous chemical names:allocryptopine, alpha-allocryptopine, thalictrimine
External chemical identifiers:CID:98570; ChEMBL:CHEMBL520043; ChEBI:17390; ZINC:ZINC000019204597; FDASRS:EK27J8ROYB; SureChEMBL:SCHEMBL673252; MolPort-047-118-152
Chemical structure download