Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009306

Phytochemical name: Matrine

Synonymous chemical names:
Matrine, matrine

External chemical identifiers:
CID:CID_91466, ChEMBL:CHEMBL204860, ChEBI:CHEBI:6700, ZINC:ZINC000002083329, FDASRS:N390W430AC, SureChEMBL:SCHEMBL177907, MolPort-002-517-366

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Chemical structure information

SMILES:
O=C1CCC[C@H]2N1C[C@@H]1CCCN3[C@@H]1[C@@H]2CCC3

InChI:
InChI=1S/C15H24N2O/c18-14-7-1-6-13-12-5-3-9-16-8-2-4-11(15(12)16)10-17(13)14/h11-13,15H,1-10H2/t11-,12+,13+,15-/m0/s1

InChIKey:
ZSBXGIUJOOQZMP-JLNYLFASSA-N

DeepSMILES:
O=CCCC[C@H]N6C[C@@H]CCCN[C@@H]6[C@@H]%10CCC6

Functional groups:
CC(=O)N(C)C, CN(C)C

Link to spectral information:
MSBNK-NaToxAq-NA003105, MSBNK-NaToxAq-NA003472, MSBNK-NaToxAq-NA003471, MSBNK-NaToxAq-NA003470, MSBNK-NaToxAq-NA003473, MSBNK-NaToxAq-NA003108, MSBNK-NaToxAq-NA003107, MSBNK-NaToxAq-NA003106, MSBNK-NaToxAq-NA003104, MSBNK-NaToxAq-NA003469, MSBNK-NaToxAq-NA002727, MSBNK-NaToxAq-NA002726, MSBNK-NaToxAq-NA002725, MSBNK-NaToxAq-NA002724, MSBNK-NaToxAq-NA002333, MSBNK-NaToxAq-NA002332, MSBNK-NaToxAq-NA002331, MSBNK-NaToxAq-NA002330, MSBNK-NaToxAq-NA002329, MSBNK-NaToxAq-NA002728

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCC2C3CCCN4CCCC(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 Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Lysine alkaloids

NP Classifier Class: Quinolizidine alkaloids

NP-Likeness score: 1.171

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Chemical structure download