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phenylethanolaminium

AlkaPlorer ID: AK009021

Synonym: 'phenylethanolaminium cation', 'beta-Phenylethanolamine', 'alpha-(Aminomethyl)benzyl alcohol', 'beta-Phenethanolamine', '2-azaniumyl-1-phenylethanol', 'Phenylethanolamine', 'alpha-(aminomethyl)benzyl alcohol', '2-Hydroxy-2-phenylethylamine', '2-ammonio-1-phenylethanol', '2-Hydroxyphenethylamine', 'phenylethanolamine', 'Bisnorephedrine', 'beta-Hydroxy-beta-phenylethylamine', 'Phenethanolamine', '2-hydroxy-2-phenylethan-1-aminium', '2-Phenyl-2-hydroxyethylamine', '2-amino-1-phenylethanol', '2-Amino-1-phenylethanol', 'beta-Hydroxyphenethylamine'

IUPAC Name: (1S)-2-amino-1-phenylethanol

Structure

SMILES: NC[C@@H](O)C1=CC=CC=C1

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InChI: InChI=1S/C8H11NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6,9H2/t8-/m1/s1

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InChIKey: ULSIYEODSMZIPX-MRVPVSSYSA-N

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Reference

PubChem CID: 643217

CAS: 3182-95-4

NPASS: NPC20142

Source

Species Genus Family Order Class Phylum Kingdom Domain
Pogostemon cablin Pogostemon Lamiaceae Lamiales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 137.182

TPSA？: 46.25

MolLogP？: 0.6787000000000001

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Phenylethanolamine N-methyltransferase Km 34000.0 nM 10.1016/s0960-894x(01)00245-1
Bos taurus Phenylethanolamine N-methyltransferase Km 66000.0 nM 10.1016/s0960-894x(01)00245-1
Bos taurus Phenylethanolamine N-methyltransferase Km 70000.0 nM 10.1021/jm00396a010
Bos taurus Phenylethanolamine N-methyltransferase Km 70000.0 nM 10.1021/jm0205752
Bos taurus Phenylethanolamine N-methyltransferase Km 96000.0 nM 10.1021/jm00118a021
Bos taurus Phenylethanolamine N-methyltransferase Km 96000.0 nM 10.1021/jm00352a020
Bos taurus Phenylethanolamine N-methyltransferase Km 108000.0 nM 10.1021/jm00352a020
Bos taurus Phenylethanolamine N-methyltransferase Km 108000.0 nM 10.1021/jm00352a021
Bos taurus Phenylethanolamine N-methyltransferase Km 136000.0 nM 10.1021/jm00133a003
Bos taurus Phenylethanolamine N-methyltransferase Vmax 2.2 nM min-1 mg-1 10.1021/jm0205752
Bos taurus Phenylethanolamine N-methyltransferase Vmax 2.2 nM min-1 (mg of protein)-1 10.1021/jm00396a010
Homo sapiens Phenylethanolamine N-methyltransferase Km 57000.0 nM 10.1016/s0960-894x(01)00245-1
Homo sapiens Phenylethanolamine N-methyltransferase Km 120000.0 nM 10.1016/s0960-894x(01)00245-1
Rattus norvegicus Rattus norvegicus Inhibitory response 21.0 % 10.1021/jm00367a005
Rattus norvegicus Serotonin (5-HT) receptor pA2 nan None 10.1021/jm00346a012
None ADMET Km 70000.0 nM 10.1021/jm00396a026
None ADMET Ratio 0.96 None 10.1021/jm00118a021
None ADMET Ratio 310.0 None 10.1021/jm00396a026
None ADMET Vmax 0.92 nM/mg*min 10.1021/jm00118a021
None ADMET Vmax 1.75 nM/mg*min 10.1021/jm00352a021
None ADMET Vmax 2.2 None 10.1021/jm00396a026
None ADMET Vmax / Kmax100 1.62 None 10.1021/jm00352a021
None Unchecked Ratio 1.7 None 10.1016/s0960-894x(01)00245-1
None Unchecked Ratio 1.8 None 10.1016/s0960-894x(01)00245-1
None Unchecked Ratio 3.1 None 10.1021/jm00396a010
None Unchecked Vmax 0.92 nM/mg*min 10.1021/jm00352a020
None Unchecked Vmax 1.75 nM/mg*min 10.1021/jm00352a020
None Unchecked Vmax / Kmax100 0.93 None 10.1021/jm00352a020
None Unchecked Vmax / Kmax100 1.62 None 10.1021/jm00352a020

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT017778 NCC(=O)c1ccccc1>>NC[C@@H](O)c1ccccc1 enzymemap_5016
AKRT023739 O=C[C@@H](O)c1ccccc1>>NC[C@@H](O)c1ccccc1 retrobiocat_660