Summary

IMPPAT Phytochemical identifier: IMPHY005086

Phytochemical name: Trilobine

Synonymous chemical names:
trilobine

External chemical identifiers:
CID:169007, ChEMBL:CHEMBL500324, ChEBI:9723, FDASRS:6H8V6C2Q77, SureChEMBL:SCHEMBL2980757, MolPort-003-873-307

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)N(C)CCc5cc4Oc1c(c3)OC

InChI:
InChI=1S/C35H34N2O5/c1-37-13-11-22-17-30-31-19-25(22)27(37)15-21-6-9-28(38-2)29(16-21)40-24-7-4-20(5-8-24)14-26-33-23(10-12-36-26)18-32(39-3)34(41-30)35(33)42-31/h4-9,16-19,26-27,36H,10-15H2,1-3H3/t26-,27-/m0/s1

InChIKey:
XZAXGQMTBGFTFE-SVBPBHIXSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NCCcc6cOccc[C@H]C%22)NC)CCc6cc%10Oc%14cc%18)OC

Functional groups:
CN(C)C, CNC, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1cc3c(cc1O4)CCNC3C2

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5CC6CCNC(C2)C6CC5OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6CC7CCCC(CC(C1)C2)C7CC6CC5C43

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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

NP-Likeness score: 2.045

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Chemical structure download