Summary

SMILES: COc1cc2c(cc1OC)N1[C@@H]3[C@@]42CC[N@@+]2([C@H]4C[C@@H]4[C@H]3[C@H](CC1=O)OCC=C4C2)[O-]
InChI: InChI=1S/C23H26N2O5/c1-28-16-8-14-15(9-17(16)29-2)24-20(26)10-18-21-13-7-19-23(14,22(21)24)4-5-25(19,27)11-12(13)3-6-30-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3/t13-,18-,19-,21-,22-,23+,25+/m0/s1
InChIKey: HHHQMKWPZAYIAE-WAIXHZNCSA-N
DeepSMILES: COcccccc6OC))))N[C@@H][C@]5CC[N@@+][C@H]5C[C@@H][C@H]9[C@H]CC%13=O)))OCC=C7C%11))))))))))[O-]
Scaffold Graph/Node/Bond level: O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46
Scaffold Graph/Node level: OC1CC2OCCC3CN4CCC56C7CCCCC7N1C5C2C3CC46
Scaffold Graph level: CC1CC2CCCC3CC4CCC56C4CC3C2C5C1C1CCCCC16
Functional groups: CC=C(C)C; COC; C[N@@+](C)(C)[O-]; cN(C)C(C)=O; cOC

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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: Strychnos type

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Synonymous chemical names:
brucine n-oxide, brucine-n-oxide, n-oxide of brucine

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External chemical identifiers:
CID:21123938; ZINC:ZINC000253687000; SureChEMBL:SCHEMBL15348565

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Chemical structure download