6-(13-Hydroxytetradecyl)benzene-1,2,4-triol

Details

• Internal ID: 5cee6b0c-bcc6-4756-a34d-fe7d947371aa
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 6-(13-hydroxytetradecyl)benzene-1,2,4-triol
• SMILES (Canonical): CC(CCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)O)O
• SMILES (Isomeric): CC(CCCCCCCCCCCCC1=C(C(=CC(=C1)O)O)O)O
• InChI: InChI=1S/C20H34O4/c1-16(21)12-10-8-6-4-2-3-5-7-9-11-13-17-14-18(22)15-19(23)20(17)24/h14-16,21-24H,2-13H2,1H3
• InChI Key: AAMYMLZZYOONFN-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₄
• Molecular Weight: 338.50 g/mol
• Exact Mass: 338.24570956 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 6.50

Synonyms

• 6-(13-hydroxytetradecyl)benzene-1,2,4-triol

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.51%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.60%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	90.95%	97.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.14%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	89.44%	96.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.80%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.68%	97.29%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.70%	95.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.47%	93.99%
CHEMBL2885	P07451	Carbonic anhydrase III	80.07%	87.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11724721
• LOTUS: LTS0215220
• wikiData: Q77484412