Summary

IMPPAT Phytochemical identifier: IMPHY001663

Phytochemical name: Thalidasine

Synonymous chemical names:
thalidasine

External chemical identifiers:
CID:159795, ChEMBL:CHEMBL506593, ChEBI:9512, ZINC:ZINC000058639925

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(c1OC)Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C

InChI:
InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey:
SVQMVSCWYACSCP-KYJUHHDHSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10OC)))OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%20)ccc6OC)))))))))cc6))))))))C))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3c(cccc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCCC4CCCC(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: 1.665

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Chemical structure download