Summary

IMPPAT Phytochemical identifier: IMPHY005958

Phytochemical name: Thalmelatidine

Synonymous chemical names:
thalmelatidine

External chemical identifiers:
CID:56842063

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Chemical structure information

SMILES:
COc1cc2-c3c4[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(OC)c1c2OCO1)OC)N(C)CCc4c(c(c3OC)OC)OC

InChI:
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/s1

InChIKey:
YYZACKWTIGSSRG-VMPREFPWSA-N

DeepSMILES:
COccc-cc[C@H]Cc6cc%10OcccOC))ccc6C[C@@H]NC)CCcc6ccOC))cc6OCO5))))))))))))))))OC)))))))))))NC)CCc6ccc%10OC)))OC)))OC

Functional groups:
CN(C)C, c1cOCO1, cOC, cOc

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.234

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Chemical structure download