Summary

IMPPAT Phytochemical identifier: IMPHY000197

Phytochemical name: Thaliphylline

Synonymous chemical names:
thaliphylline

External chemical identifiers:
CID:102148178, ZINC:ZINC000135841966

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2c(c1O)Oc1cc2CCN([C@H](c2cc1OC)Cc1ccc(Oc2cc(C3)ccc2OC)cc1)C)C

InChI:
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-31(42-4)21-27(24)28(38)16-22-6-9-26(10-7-22)44-32-18-23(8-11-30(32)41-3)17-29-35-25(13-15-39(29)2)20-34(43-5)36(40)37(35)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1

InChIKey:
XHVRQOOXGBHNFA-VMPREFPWSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10O))OcccCCN[C@H]c6cc%10OC)))))CccccOcccC%21)ccc6OC)))))))))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)CC1NCCc3cc(ccc31)Oc1cccc3c1C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CC(CCC31)OC1CCCC3CCNC(C2)C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CC(CCC34)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: 1.785

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Chemical structure download