Summary

IMPPAT Phytochemical identifier: IMPHY010491

Phytochemical name: Thalictine

Synonymous chemical names:
thalictine

External chemical identifiers:
CID:181168, ZINC:ZINC000095919025

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1c2CCN([C@H](c2cc(c1OC)OC)Cc1ccc(Oc2cc(C3)ccc2O)cc1)C)C

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33(41-3)34-20-27(24)29(38)17-23-8-11-31(40)32(18-23)44-25-9-6-22(7-10-25)16-30-28-21-35(42-4)37(43-5)36(45-34)26(28)13-15-39(30)2/h6-11,18-21,29-30,40H,12-17H2,1-5H3/t29-,30-/m0/s1

InChIKey:
KHNITWQNJMUVRC-KYJUHHDHSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10OccCCN[C@H]c6ccc%10OC)))OC)))))CccccOcccC%21)ccc6O))))))))cc6))))))))C)))))))))))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)Oc1ccc3c(c1)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3C(CCCC13)OC1CCC3CCNC(C2)C3C1

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4C(CCCC34)CC3CCC4CCCC(CC(C1)C2)C4C3

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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: 1.881

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Chemical structure download