Summary

IMPPAT Phytochemical identifier: IMPHY005319

Phytochemical name: Nortrilobine

Synonymous chemical names:
nortrilobine

External chemical identifiers:
CID:185140, ZINC:ZINC000085949571, FDASRS:N1SJ5EBX4U, SureChEMBL:SCHEMBL21649589

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Chemical structure information

SMILES:
COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3c1c1Oc4cc5[C@H](C2)NCCc5cc4Oc1c(c3)OC

InChI:
InChI=1S/C34H32N2O5/c1-37-27-8-5-20-14-25-24-18-30-29(16-21(24)9-11-35-25)40-33-31(38-2)17-22-10-12-36-26(32(22)34(33)41-30)13-19-3-6-23(7-4-19)39-28(27)15-20/h3-8,15-18,25-26,35-36H,9-14H2,1-2H3/t25-,26-/m0/s1

InChIKey:
IIWFTBFEFXXRQB-UIOOFZCWSA-N

DeepSMILES:
COcccccc6Occcccc6))C[C@@H]NCCcc6cOccc[C@H]C%22)NCCc6cc%10Oc%14cc%18)OC

Functional groups:
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: 1.973

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Chemical structure download