Summary

IMPPAT Phytochemical identifier: IMPHY003251

Phytochemical name: Pseudobrucine

Synonymous chemical names:
pseudobrucine

External chemical identifiers:
CID:3083630, ChEMBL:CHEMBL2164941, ChEBI:132667, ZINC:ZINC000033903630

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CCN2[C@@]4(O)C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2

InChI:
InChI=1S/C23H26N2O5/c1-28-16-7-14-15(8-17(16)29-2)25-19(26)9-18-20-13-10-23(27)22(14,21(20)25)4-5-24(23)11-12(13)3-6-30-18/h3,7-8,13,18,20-21,27H,4-6,9-11H2,1-2H3/t13-,18-,20-,21-,22-,23+/m0/s1

InChIKey:
JNNROFOMHXIAMQ-UDSSAEOASA-N

DeepSMILES:
COcccccc6OC))))N[C@@H][C@]5CCN[C@@]5O)C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11

Functional groups:
CC=C(C)C, CN(C)[C@@](C)(C)O, COC, cN(C)C(C)=O, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

Scaffold Graph/Node level:
OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46

Scaffold Graph level:
CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Strychnos alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids), Strychnos type

NP-Likeness score: 2.704

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Chemical structure download