Summary

IMPPAT Phytochemical identifier: IMPHY010782

Phytochemical name: Thalictrogamine

Synonymous chemical names:
thalictrogamine

Chemical structure information

SMILES:
COc1cc2-c3c(O)c(OC)cc4c3[C@H](Cc2cc1Oc1cc(OC)c(cc1C[C@@H]1N(C)CCc2c1cc(O)c(c2)OC)OC)N(C)CC4

InChI:
InChI=1S/C39H44N2O8/c1-40-10-8-21-14-31(44-3)29(42)18-25(21)27(40)13-24-17-32(45-4)34(47-6)20-30(24)49-35-16-23-12-28-37-22(9-11-41(28)2)15-36(48-7)39(43)38(37)26(23)19-33(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1

InChIKey:
HILKIZRODBIOMK-NSOVKSMOSA-N

DeepSMILES:
COccc-ccO)cOC))ccc6[C@H]Cc%10cc%14OcccOC))ccc6C[C@@H]NC)CCcc6ccO)cc6)OC))))))))))))))OC)))))))))))NC)CC6

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

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Molecular scaffolds

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

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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

NP-Likeness score: 1.191

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Chemical structure download