Summary
SMILES: COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c1c2OCO1)OC)N(C)CCc4c(c(c3OC)OC)OCInChI: InChI=1S/C42H48N2O10/c1-43-12-10-24-27(19-35(48-6)40-39(24)52-21-53-40)28(43)15-23-17-31(45-3)33(47-5)20-30(23)54-34-16-22-14-29-36-25(11-13-44(29)2)38(49-7)42(51-9)41(50-8)37(36)26(22)18-32(34)46-4/h16-20,28-29H,10-15,21H2,1-9H3/t28-,29-/m0/s1InChIKey: YYZACKWTIGSSRG-VMPREFPWSA-N
DeepSMILES: COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6OCO5))))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC
Scaffold Graph/Node/Bond level: c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3c2ccc2c3OCO2)c1
Scaffold Graph/Node level: C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3C2CCC2OCOC23)C1
Scaffold Graph level: C1CCC(CC2CCCC3C4CCCC4CCC23)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
Functional groups: CN(C)C; c1cOCO1; cOC; cOc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aporphines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids|Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:thalmelatidine
External chemical identifiers:CID:56842063
Chemical structure download