Summary
SMILES: COc1cc2-c3c(OC)c(OC)cc4c3C(Cc2cc1Oc1cc(OC)c(cc1C[C@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CC4InChI: InChI=1S/C40H46N2O8/c1-41-11-9-22-15-32(44-3)30(43)19-26(22)28(41)14-25-18-33(45-4)35(47-6)21-31(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(48-7)40(49-8)39(38)27(24)20-34(36)46-5/h15-21,28-29,43H,9-14H2,1-8H3/t28-,29?/m1/s1InChIKey: XNEFHBQMDWILRU-FICMROCWSA-N
DeepSMILES: COccc-ccOC))cOC))ccc6CCc%10cc%14OcccOC))ccc6C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6
Scaffold Graph/Node/Bond level: c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1
Scaffold Graph/Node level: C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1
Scaffold Graph level: C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
Functional groups: CN(C)C; cO; 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:thalmelatine
External chemical identifiers:CID:133562520
Chemical structure download