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name Structure Reference Source Properties Activities Metabolism

2-Aminoethanol; N-(9Z,12Z-Octadecadienoyl) 

AlkaPlorer ID: AK285379

Synonym: N-(2-Hydroxyethyl)-9,12-octadecadienamide, N-(2-Hydroxyethyl)linoleamide 

IUPAC Name: (9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

Structure

SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(O)=NCCO

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InChI: InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

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InChIKey: KQXDGUVSAAQARU-HZJYTTRNSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain
None Vaccaria Caryophyllaceae Caryophyllales Magnoliopsida Streptophyta Viridiplantae Eukaryota

Properties Information

Molecule Weight: 323.521

TPSA？: 52.82000000000001

MolLogP？: 5.748700000000007

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 0

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Bos taurus Diacylglycerol O-acyltransferase 1 Inhibition 14.0 % None
Bos taurus Diacylglycerol O-acyltransferase 1 Inhibition 35.0 % None
Bos taurus Lecithin retinol acyltransferase Inhibition 20.0 % None
Bos taurus Lecithin retinol acyltransferase Inhibition 35.0 % None
Homo sapiens 15-hydroxyprostaglandin dehydrogenase [NAD+] Potency 39810.7 nM None
Homo sapiens Aldehyde dehydrogenase 1A1 Potency 8912.5 nM None
Homo sapiens Cannabinoid CB1 receptor Ki 41400.0 nM 10.1021/jm960752x
Homo sapiens DNA-(apurinic or apyrimidinic site) lyase Potency 56234.1 nM None
Homo sapiens HaCaT Activity nan None 10.1016/j.bmc.2010.12.046
Homo sapiens Regulator of G-protein signaling 4 Potency 106.2 nM None
Homo sapiens Vanilloid receptor EC50 630.0 nM 10.1021/jm300484d
Homo sapiens Vitamin D receptor Potency 79432.8 nM None
Mus musculus Cannabinoid CB2 receptor Ki 25000.0 nM 10.1021/jm970257g
Mus musculus RAW264.7 Activity 100.0 % 10.1016/j.bmc.2008.10.015
Rattus norvegicus Anandamide amidohydrolase IC50 7580.0 nM 10.1016/j.bmc.2008.11.019
Rattus norvegicus Anandamide amidohydrolase IC50 7585.78 nM 10.1016/j.bmc.2008.11.019
Rattus norvegicus Anandamide amidohydrolase IC50 7585.78 nM 10.1021/jm900324e
Rattus norvegicus Anandamide amidohydrolase Rate of hydrolysis 0.98 nM min-1 mg-1 10.1021/jm980461j
Rattus norvegicus Anandamide amidohydrolase Relative rate of hydrolysis 75.0 % 10.1021/jm980461j
Rattus norvegicus Cannabinoid CB1 receptor Ki 4600.0 nM 10.1021/jm960752x
Rattus norvegicus Cannabinoid CB1 receptor Ki 10000.0 nM 10.1021/jm970257g
Rattus norvegicus Cannabinoid CB1 receptor Ki 10000.0 nM 10.1021/jm980461j
Rattus norvegicus Cannabinoid CB1 receptor Ki 25000.0 nM 10.1021/jm960752x
Rattus norvegicus Cannabinoid CB1 receptor Ki 40000.0 nM 10.1021/jm970257g
Rattus norvegicus RBL-2H3 IC50 48000.0 nM 10.1021/acs.jmedchem.9b00994
Rattus norvegicus Transient receptor potential cation channel subfamily V member 2 IC50 650.0 nM 10.1021/acs.jmedchem.8b00734
Rattus norvegicus Transient receptor potential cation channel subfamily V member 2 IC50 1400.0 nM 10.1021/acs.jmedchem.8b00734
None ADMET Activity 63.0 % 10.1016/j.bmc.2008.10.015
None Unchecked Activity 127.0 % None
None Unchecked IC20 1.48 10'-5M None
None Unchecked IC50 16100.0 nM None

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT000339 *C(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(*)=O>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO RXN-20518
AKRT007707 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO>>CCCCC/C=C\C/C=C\CCCCCCCC(=O)O 35567
AKRT007708 CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO>>NCCO 35567