Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001784

Phytochemical name: Hordenine

Synonymous chemical names:
hordenine, hordeumin

External chemical identifiers:
CID:CID_68313, ChEMBL:CHEMBL505789, ChEBI:CHEBI:5764, ZINC:ZINC000000160784, FDASRS:K3489CA082, SureChEMBL:SCHEMBL36798, MolPort-000-881-627

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Chemical structure information

SMILES:
CN(CCc1ccc(cc1)O)C

InChI:
InChI=1S/C10H15NO/c1-11(2)8-7-9-3-5-10(12)6-4-9/h3-6,12H,7-8H2,1-2H3

InChIKey:
KUBCEEMXQZUPDQ-UHFFFAOYSA-N

DeepSMILES:
CNCCcccccc6))O)))))))C

Functional groups:
CN(C)C, cO

Link to spectral information:
MSBNK-NaToxAq-NA003182, MSBNK-NaToxAq-NA003183, MSBNK-NaToxAq-NA003544, MSBNK-NaToxAq-NA003545, MSBNK-NaToxAq-NA003548, MSBNK-NaToxAq-NA003547, MSBNK-RIKEN_NPDepo-CB000080, MSBNK-NaToxAq-NA003181, MSBNK-NaToxAq-NA003546, MSBNK-NaToxAq-NA003180, MSBNK-NaToxAq-NA002799, MSBNK-NaToxAq-NA002803, MSBNK-NaToxAq-NA002404, MSBNK-NaToxAq-NA002405, MSBNK-NaToxAq-NA002406, MSBNK-NaToxAq-NA002407, MSBNK-NaToxAq-NA003179, MSBNK-NaToxAq-NA002800, MSBNK-NaToxAq-NA002801, MSBNK-NaToxAq-NA002802, MSBNK-NaToxAq-NA002408

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenethylamines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids, Phenylethylamines

NP-Likeness score: 0.086

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Chemical structure download