Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009308

Phytochemical name: Oxymatrine

Synonymous chemical names:
matrine n-oxide, oxymatrine, Oxymatrine, Matrine N-oxide

External chemical identifiers:
CID:CID_114850, ChEMBL:CHEMBL458337, ChEBI:CHEBI:2672, ZINC:ZINC000003881804, SureChEMBL:SCHEMBL13394285, MolPort-016-633-335

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Chemical structure information

SMILES:
O=C1CCC[C@H]2N1C[C@@H]1CCC[N+]3([C@@H]1[C@@H]2CCC3)[O-]

InChI:
InChI=1S/C15H24N2O2/c18-14-7-1-6-13-12-5-3-9-17(19)8-2-4-11(15(12)17)10-16(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-,17?/m0/s1

InChIKey:
XVPBINOPNYFXID-LHDUFFHYSA-N

DeepSMILES:
O=CCCC[C@H]N6C[C@@H]CCC[N+][C@@H]6[C@@H]%10CCC6)))))[O-]

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

Link to spectral information:
MSBNK-Univ_Toyama-TY000050, MSBNK-RIKEN_NPDepo-NGA02520, MSBNK-RIKEN_NPDepo-NGA02519, MSBNK-RIKEN_NPDepo-NGA02518, MSBNK-RIKEN_NPDepo-NGA02517, MSBNK-RIKEN_NPDepo-CB000036

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CCC[NH+]4CCCC(CN12)C34

Scaffold Graph/Node level:
OC1CCCC2C3CCCN4CCCC(CN12)C34

Scaffold Graph level:
CC1CCCC2C1CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Lupin alkaloids

ClassyFire Subclass: Matrine alkaloids

NP-Likeness score: 1.628

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Chemical structure download