5-(2,11-Dihydroxytridecyl)benzene-1,3-diol

Details

• Internal ID: 024bfe17-3876-4bb2-afb7-5e9ed8544604
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 5-(2,11-dihydroxytridecyl)benzene-1,3-diol
• SMILES (Canonical): CCC(CCCCCCCCC(CC1=CC(=CC(=C1)O)O)O)O
• SMILES (Isomeric): CCC(CCCCCCCCC(CC1=CC(=CC(=C1)O)O)O)O
• InChI: InChI=1S/C19H32O4/c1-2-16(20)9-7-5-3-4-6-8-10-17(21)11-15-12-18(22)14-19(23)13-15/h12-14,16-17,20-23H,2-11H2,1H3
• InChI Key: BXSJJDMSTOCSHD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₄
• Molecular Weight: 324.50 g/mol
• Exact Mass: 324.23005950 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.70

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.88%	99.17%
CHEMBL242	Q92731	Estrogen receptor beta	88.34%	98.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.74%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.68%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.36%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.88%	97.23%
CHEMBL4581	P52732	Kinesin-like protein 1	83.06%	93.18%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.55%	92.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.72%	95.89%

Plants that contains it

• Ononis pubescens

Cross-Links

• PubChem: 163072221
• LOTUS: LTS0074502
• wikiData: Q104948215