Summary

IMPPAT Phytochemical identifier: IMPHY010941

Phytochemical name: Talysopine

Synonymous chemical names:
thalisopine

External chemical identifiers:
CID:179390, ChEMBL:CHEMBL443881, ZINC:ZINC000044281335

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5OC)cc4)N(C)CCc2c(c(c1OC)OC)O)C

InChI:
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-31(43-4)33-21-27(24)28(39)18-23-9-12-30(42-3)32(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(41)37(44-5)38(45-6)36(34)47-33/h7-12,19-21,28-29,41H,13-18H2,1-6H3/t28-,29-/m0/s1

InChIKey:
QAFGBLDGRLFICB-VMPREFPWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6OC)))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))O))))))))))))))C

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)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)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

NP-Likeness score: 1.805

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Chemical structure download