Summary

IMPPAT Phytochemical identifier: IMPHY010807

Phytochemical name: Thalirugidine

Synonymous chemical names:
thalirugidine

External chemical identifiers:
CID:44584027, ChEMBL:CHEMBL504612, ZINC:ZINC000049898467

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Chemical structure information

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

InChI:
InChI=1S/C39H46N2O8/c1-40-16-14-26-28(21-34(45-4)38(47-6)36(26)42)30(40)18-23-8-11-25(12-9-23)49-33-20-24(10-13-32(33)44-3)19-31-29-22-35(46-5)39(48-7)37(43)27(29)15-17-41(31)2/h8-13,20-22,30-31,42-43H,14-19H2,1-7H3/t30-,31-/m0/s1

InChIKey:
DITCAWDOTGUOAZ-CONSDPRKSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(CC2NCCc3ccccc32)cc(Oc2ccc(CC3NCCc4ccccc43)cc2)c1

Scaffold Graph/Node level:
C1CC(CC2NCCC3CCCCC32)CC(OC2CCC(CC3NCCC4CCCCC43)CC2)C1

Scaffold Graph level:
C1CC(CC2CCC(CC3CCCC4CCCCC43)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: 0.582

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Chemical structure download