Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID016072

Phytochemical name: Strychnine N-oxide

Synonymous chemical names:
strychnine n-oxide, Strychnine N-oxide, genostrychnine

External chemical identifiers:
CID:CID_73393, ChEMBL:CHEMBL138585, ChEBI:CHEBI:132703, ZINC:ZINC000004214344, FDASRS:774C760V46

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Chemical structure information

SMILES:
O=C1C[C@@H]2OCC=C3[C@H]4[C@@H]2[C@@H]2N1c1ccccc1[C@]12CC[N+]([C@H]1C4)(C3)[O-]

InChI:
InChI=1S/C21H22N2O3/c24-18-10-16-19-13-9-17-21(6-7-23(17,25)11-12(13)5-8-26-16)14-3-1-2-4-15(14)22(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2/t13-,16-,17-,19-,20-,21+,23?/m0/s1

InChIKey:
ADTDBAKUQAKBGZ-VXJIXCKJSA-N

DeepSMILES:
O=CC[C@@H]OCC=C[C@H][C@@H]7[C@@H]N%11cccccc6[C@@]9CC[N+][C@H]5C%16))C%16)[O-]

Functional groups:
cN(C)C(=O)C, COC, CC=C(C)C, C[N+]([O-])(C)C

Link to spectral information:
MSBNK-Univ_Connecticut-CO000416, MSBNK-Univ_Connecticut-CO000417, MSBNK-Univ_Connecticut-CO000418, MSBNK-Univ_Connecticut-CO000419, MSBNK-Univ_Connecticut-CO000420

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC=C3C[NH+]4CCC56c7ccccc7N1C5C2C3CC46

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-Likeness score: 3.239

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Chemical structure download