Summary

IMPPAT Phytochemical identifier: IMPHY004932

Phytochemical name: Thaliracebine

Synonymous chemical names:
thaliracebine

External chemical identifiers:
CID:5321915, ZINC:ZINC000085541015

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Chemical structure information

SMILES:
COc1ccc(cc1Oc1ccc(cc1)C[C@@H]1N(C)CCc2c1cc1OCOc1c2OC)C[C@@H]1N(C)CCc2c1cc(OC)c(c2)OC

InChI:
InChI=1S/C39H44N2O7/c1-40-15-13-26-20-34(43-4)35(44-5)21-29(26)31(40)18-25-9-12-33(42-3)36(19-25)48-27-10-7-24(8-11-27)17-32-30-22-37-39(47-23-46-37)38(45-6)28(30)14-16-41(32)2/h7-12,19-22,31-32H,13-18,23H2,1-6H3/t31-,32-/m0/s1

InChIKey:
DNVRACCNTZAQFE-ACHIHNKUSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NC)CCcc6ccOCOc5c9OC)))))))))))))))))))))))C[C@@H]NC)CCcc6ccOC))cc6)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4cc5c(cc43)OCO5)cc2)c1

Scaffold Graph/Node level:
C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CC5OCOC5CC43)CC2)C1

Scaffold Graph level:
C1CC(CC2CCC(CC3CCCC4CC5CCCC5CC34)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: 0.702

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Chemical structure download