Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005902

Phytochemical name: Cathine

Synonymous chemical names:
(+)-norpseudoephedrine, cathine, ephedrine, nor, pseudo

External chemical identifiers:
CID:CID_441457, ChEMBL:CHEMBL1412041, ChEBI:CHEBI:4109, ZINC:ZINC000000001100, FDASRS:E1L4ZW2F8O, SureChEMBL:SCHEMBL34132

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Chemical structure information

SMILES:
O[C@@H](c1ccccc1)[C@@H](N)C

InChI:
InChI=1S/C9H13NO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7,9,11H,10H2,1H3/t7-,9+/m0/s1

InChIKey:
DLNKOYKMWOXYQA-IONNQARKSA-N

DeepSMILES:
O[C@@H]cccccc6))))))[C@@H]N)C

Functional groups:
CO, CN

Link to spectral information:
MSBNK-Eawag-EQ333506, MSBNK-Eawag-EQ333505, MSBNK-Eawag-EQ333504, MSBNK-Eawag-EQ333502, MSBNK-Eawag-EQ333501, MSBNK-Eawag-EQ333503

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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: Phenylpropanes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Phenylalanine-derived alkaloids

NP-Likeness score: 0.574

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Chemical structure download