Summary
SMILES: CN1CCc2c([C@@H]1[C@@H]1OC(=O)c3c1ccc1c3OCO1)cc1c(c2)OCO1InChI: InChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18-/m1/s1InChIKey: IYGYMKDQCDOMRE-QZTJIDSGSA-N
DeepSMILES: CNCCcc[C@@H]6[C@@H]OC=O)cc5cccc6OCO5)))))))))))))cccc6)OCO5
Scaffold Graph/Node/Bond level: O=C1OC(C2NCCc3cc4c(cc32)OCO4)c2ccc3c(c21)OCO3
Scaffold Graph/Node level: OC1OC(C2NCCC3CC4OCOC4CC32)C2CCC3OCOC3C12
Scaffold Graph level: CC1CC(C2CCCC3CC4CCCC4CC32)C2CCC3CCCC3C12
Functional groups: CN(C)C; c1cOCO1; cC(=O)OC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Phthalide isoquinolines
NP Classifier Biosynthetic pathway: Alkaloids|Polyketides
NP Classifier Superclass: Tyrosine alkaloids|Cyclic polyketides
NP Classifier Class: Isoquinoline alkaloids|Phthalide derivatives|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:(-) adlumidine, (-)-adlumidine
External chemical identifiers:CID:120698; ChEMBL:CHEMBL1437488; ChEBI:68991; ZINC:ZINC000019899010; FDASRS:LV8QH3HB1R
Chemical structure download