Summary
SMILES: COc1c(OC)ccc2c1C(=O)O[C@@H]2[C@@H]1N(C)CCc2c1cc1OCOc1c2InChI: InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3/t18-,19+/m1/s1InChIKey: JZUTXVTYJDCMDU-MOPGFXCFSA-N
DeepSMILES: COccOC))cccc6C=O)O[C@@H]5[C@@H]NC)CCcc6ccOCOc5c9
Scaffold Graph/Node/Bond level: O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccccc21
Scaffold Graph/Node level: OC1OC(C2NCCC3CC4OCOC4CC32)C2CCCCC12
Scaffold Graph level: CC1CC(C2CCCC3CC4CCCC4CC32)C2CCCCC12
Functional groups: CN(C)C; c1cOCO1; cC(=O)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Phthalide isoquinolines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:beta-hydrastine, hydrastine, β-hydrastine
External chemical identifiers:CID:197835; ChEMBL:CHEMBL1256919; ChEBI:69919; ZINC:ZINC000019972672; FDASRS:8890V3217X; SureChEMBL:SCHEMBL337253; MolPort-003-941-630
Chemical structure download