Phyto4Health

Bis(2-Ethylhexyl) Hexanedioate

Representations & DB's id
ChEBI: CHEBI:34675
ChEMBL: CHEMBL1414950
PubChem: 7641
IUPAC: bis(2-ethylhexyl) hexanedioate
Standard InChI: InChI=1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
Standard InChI Key: SAOKZLXYCUGLFA-UHFFFAOYSA-N
SMILES: CCCCC(COC(=O)CCCCC(=O)OCC(CCCC)CC)CC

Molecular propeties
AlogP: 6.07
Hydrogen bonds acceptors: 4
Hydrogen bonds donors: 0
Rotatable bonds: 17
Number of rings: 0
Molecular Weight: 370.31
Topological polar surface area: 52.6
Number of aromatic rings: 0
Fsp3: 0.909
Number of carbons: 22

Plant sources

Part of plant Plant name Ref.
RadixPanax ginseng

In vitro data

Activity Type Activity Value Target Name UniProt ID Ref.
Potency79.4 nMThyroid stimulating hormone receptorP16473
Potency19952.6 nMTyrosyl-DNA phosphodiesterase 1Q9NUW8
Potency79.4 nMThyroid stimulating hormone receptorP16473
Potency25118.9 nMSerine-protein kinase ATMQ13315
Potency19952.6 nMCytochrome P450 3A4P08684
Potency19952.6 nMCytochrome P450 3A4P08684
Potency56234.1 nMLysine-specific demethylase 4AO75164
Potency2238.7 nMBromodomain adjacent to zinc finger domain protein 2BQ9UIF8
Potency145.8 nMGemininO75496
Potency125892.5 nMTranscriptional regulator ERGP11308
Potency206 nMGemininO75496
Potency5308 nMNuclear receptor ROR-gammaP51449
Potency28183.8 nMTranscriptional regulator ERGP11308