DL-Methylephedrine saccharinate

Details

• Internal ID: 9a2709f3-e5c5-4dec-a6a5-03b3b8016d33
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: (1R)-2-(dimethylamino)-1-phenylpropan-1-ol
• SMILES (Canonical): CC(C(C1=CC=CC=C1)O)N(C)C
• SMILES (Isomeric): CC([C@@H](C1=CC=CC=C1)O)N(C)C
• InChI: InChI=1S/C11H17NO/c1-9(12(2)3)11(13)10-7-5-4-6-8-10/h4-9,11,13H,1-3H3/t9?,11-/m0/s1
• InChI Key: FMCGSUUBYTWNDP-UMJHXOGRSA-N
• Popularity: 84 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₇NO
• Molecular Weight: 179.26 g/mol
• Exact Mass: 179.131014166 g/mol
• Topological Polar Surface Area (TPSA): 23.50 Ų
• XlogP: 1.70

Synonyms

• DL-METHYLEPHEDRINE SACCHARINATE
• NCGC00095782-01
• SCHEMBL338479
• CHEMBL1589978
• FMCGSUUBYTWNDP-UMJHXOGRSA-N
• (1R)-1-Phenyl-2-(dimethylamino)-1-propanol
• (1R)-2-(dimethylamino)-1-phenylpropan-1-ol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	19952.6 nM	Potency	via CMAUP
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	35481.3 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.17%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.31%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.69%	94.08%
CHEMBL221	P23219	Cyclooxygenase-1	86.36%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.18%	93.56%

Plants that contains it

• Ephedra distachya
• Ephedra equisetina
• Ephedra intermedia
• Ephedra przewalskii
• Ephedra sinica

Cross-Links

• PubChem: 9851505
• NPASS: NPC228400
• ChEMBL: CHEMBL1589978
• LOTUS: LTS0214568
• wikiData: Q104375679