Summary

IMPPAT Phytochemical identifier: IMPHY010853

Phytochemical name: Thalfoetidine

Synonymous chemical names:
thalfoetidine

External chemical identifiers:
CID:101624073, ZINC:ZINC000238761462

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Chemical structure information

SMILES:
COc1c(OC)cc2c3c1Oc1c(OC)c(OC)cc4c1CCN([C@H]4Cc1ccc(Oc4cc(C[C@@H]3N(CC2)C)ccc4O)cc1)C

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

InChIKey:
QYHUSPGGFPFYMH-VMPREFPWSA-N

DeepSMILES:
COccOC))cccc6OccOC))cOC))ccc6CCN[C@H]6CccccOcccC[C@@H]%24NCC%28))C))))ccc6O))))))))cc6))))))))C

Functional groups:
CN(C)C, cO, 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: 1.816

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Chemical structure download