Summary
SMILES: COc1cc2c(cc1CC1[C@@H]3CC4N([C@H]([C@@H]3COC1(C)O)Cc1c4n(C)c3c1cccc3)C)c1c(n2C)C2C[C@@H]3[C@H]([C@H](C1)N2C)COC=C3C(=O)CInChI: InChI=1S/C43H52N4O5/c1-22(48)30-19-51-20-31-25(30)14-38-42-29(17-35(31)44(38)3)27-12-23(40(50-7)18-37(27)47(42)6)13-33-26-15-39-41-28(24-10-8-9-11-34(24)46(41)5)16-36(45(39)4)32(26)21-52-43(33,2)49/h8-12,18-19,25-26,31-33,35-36,38-39,49H,13-17,20-21H2,1-7H3/t25-,26+,31+,32+,33?,35-,36-,38?,39?,43?/m0/s1InChIKey: JGXFRVOHTXTCCH-BKNHQHATSA-N
DeepSMILES: COcccccc6CC[C@@H]CCN[C@H][C@@H]6COC%10C)O)))))Ccc6nC)cc5cccc6)))))))))))C)))))))))ccn5C))CC[C@@H][C@H][C@H]C8)N6C)))COC=C6C=O)C
Scaffold Graph/Node/Bond level: C1=CC2CC3NC(Cc4c3[nH]c3ccc(CC5COCC6C7Cc8c([nH]c9ccccc89)C(CC56)N7)cc43)C2CO1
Scaffold Graph/Node level: C1CCC2C(C1)NC1C3CC4C(CC5CCC6NC7C8CC9CCOCC9C(CC7C6C5)N8)COCC4C(CC21)N3
Scaffold Graph level: C1CCC2C(C1)CC1CC2CC2C3CC(CC4CCCC5C6CC(CC45)C4CC5CCCCC5C4C6)CCC3CC12
Functional groups: CN(C)C; COC(C)(C)O; COC=C(C)C(C)=O; cOC; cn(c)C
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Macroline alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Carboline alkaloids
Synonymous chemical names:macralstonine
External chemical identifiers:CID:102069292
Chemical structure download