Summary

IMPPAT Phytochemical identifier: IMPHY001287

Phytochemical name: Thalimirabine

Synonymous chemical names:
thalmirabine

External chemical identifiers:
CID:44584065, ChEMBL:CHEMBL508184, ZINC:ZINC000049898771

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Chemical structure information

SMILES:
COc1cc2[C@@H]3Cc4ccc(c(c4)Oc4ccc(C[C@H]5c6c(Oc(c1OC)c2CCN3C)c(OC)c(c(c6CCN5C)O)OC)cc4)OC

InChI:
InChI=1S/C39H44N2O8/c1-40-16-14-25-27-21-32(44-4)36(45-5)35(25)49-37-33-26(34(42)38(46-6)39(37)47-7)15-17-41(2)29(33)18-22-8-11-24(12-9-22)48-31-20-23(19-28(27)40)10-13-30(31)43-3/h8-13,20-21,28-29,42H,14-19H2,1-7H3/t28-,29-/m0/s1

InChIKey:
CLAUJNOKVABGOJ-VMPREFPWSA-N

DeepSMILES:
COccc[C@@H]Ccccccc6)OccccC[C@H]ccOcc%22OC)))c%20CCN%22C)))))))cOC))ccc6CCN%10C)))))O))OC))))))))cc6))))))))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1cccc3c1CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCCC5C(C2)NCCC45)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCCC6C(CCCC56)CC(C1)C2)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.826

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Chemical structure download