Summary

IMPPAT Phytochemical identifier: IMPHY010806

Phytochemical name: Thaligosinine

Synonymous chemical names:
thaligosinine

External chemical identifiers:
CID:44584028, ChEMBL:CHEMBL503002, ZINC:ZINC000042807933

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1c2[C@H](Cc4ccc(Oc5cc(C3)ccc5O)cc4)N(C)CCc2c(c(c1OC)OC)OC)C

InChI:
InChI=1S/C38H42N2O7/c1-39-15-13-24-20-32(42-3)33-21-27(24)28(39)18-23-9-12-30(41)31(19-23)46-25-10-7-22(8-11-25)17-29-34-26(14-16-40(29)2)35(43-4)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:
FTJWFYHGYQHIHS-VMPREFPWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10Occ[C@H]CccccOcccC%18)ccc6O))))))))cc6)))))))NC)CCc6ccc%10OC)))OC)))OC)))))))))))))))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: 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: 1.906

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Chemical structure download