Summary

IMPPAT Phytochemical identifier: IMPHY010809

Phytochemical name: Thalsimine

Synonymous chemical names:
thalcimine, thalsimine

External chemical identifiers:
CID:362568, ChEBI:9515, ZINC:ZINC000030726960

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3c1cc(Oc1c4[C@H](C2)N(C)CCc4c(c(c1OC)OC)OC)c(OC)c3

InChI:
InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1

InChIKey:
YWNUNVSMOKMJMG-LJAQVGFWSA-N

DeepSMILES:
COcccccc6Occcccc6))CC=NCCcc6ccOcc[C@H]C%22)NC)CCc6ccc%10OC)))OC)))OC)))))))))))cOC))c6

Functional groups:
CN(C)C, cC(C)=NC, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1=NCCc3ccc(cc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC(CC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC(CC5CCCC6CCCC(CC(C1)C2)C65)CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.893

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Chemical structure download