Summary
IMPPAT Phytochemical identifier: IMPHY010490
Phytochemical name: Thalmelatine
Synonymous chemical names:thalmelatine
External chemical identifiers:CID:133562520
Chemical structure information
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-NDeepSMILES:
COccc-ccOC))cOC))ccc6CCc%10cc%14OcccOC))ccc6C[C@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6Functional groups:
CN(C)C, cO, cOC, cOc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1Scaffold Graph/Node level:
C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire 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
NP-Likeness score: 1.131
Chemical structure download