Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID010454

Phytochemical name: Racephedrine

Synonymous chemical names:
1-ephedrine

External chemical identifiers:
CID:CID_5032, ChEMBL:CHEMBL279157, SureChEMBL:SCHEMBL4369

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Chemical structure information

SMILES:
CNC(C(c1ccccc1)O)C

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

InChIKey:
KWGRBVOPPLSCSI-UHFFFAOYSA-N

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

Functional groups:
CNC, CO

Link to spectral information:
MSBNK-Univ_Connecticut-CO000170, MSBNK-Washington_State_Univ-BML81167, MSBNK-Univ_Connecticut-CO000169, MSBNK-Washington_State_Univ-BML81165, MSBNK-Univ_Connecticut-CO000167, MSBNK-Univ_Connecticut-CO000166, MSBNK-Univ_Connecticut-CO000168

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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: 0.43

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Chemical structure download