Summary

IMPPAT Phytochemical identifier: IMPHY001749

Phytochemical name: Thalistine

Synonymous chemical names:
thalistine

External chemical identifiers:
CID:156596

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Chemical structure information

SMILES:
COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc(OC)c1c2OCO1)C[C@@H]1N(C)CCc2c1cc(OC)c(c2O)OC

InChI:
InChI=1S/C39H44N2O8/c1-40-15-13-26-28(20-34(44-4)38(46-6)36(26)42)31(40)18-24-9-12-32(43-3)33(19-24)49-25-10-7-23(8-11-25)17-30-29-21-35(45-5)39-37(47-22-48-39)27(29)14-16-41(30)2/h7-12,19-21,30-31,42H,13-18,22H2,1-6H3/t30-,31-/m0/s1

InChIKey:
OLUBXTYZCRTRJK-CONSDPRKSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOC))cc6OCO5)))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6O))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4c3ccc3c4OCO3)cc2)c1

Scaffold Graph/Node level:
C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4C3CCC3OCOC34)CC2)C1

Scaffold Graph level:
C1CC(CC2CCC(CC3CCCC4C5CCCC5CCC34)CC2)CC(CC2CCCC3CCCCC32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.797

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Chemical structure download