5-Tetradecylbenzene-1,3-diol

Details

• Internal ID: 13c35fda-9f48-4321-9cd9-da6cc9d393dd
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-tetradecylbenzene-1,3-diol
• SMILES (Canonical): CCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-19(21)17-20(22)16-18/h15-17,21-22H,2-14H2,1H3
• InChI Key: CCCKVVJXRFGMFY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₄O₂
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 8.50

Synonyms

• 80368-57-6
• SCHEMBL11808644
• DTXSID60615674

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
CHEMBL2581	P07339	Cathepsin D	97.18%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.74%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.40%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.59%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.16%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.82%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.55%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.32%	97.29%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.36%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.90%	92.86%
CHEMBL240	Q12809	HERG	81.98%	89.76%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.91%	96.95%

Plants that contains it

• Baccharis quitensis

Cross-Links

• PubChem: 21532618
• LOTUS: LTS0210247
• wikiData: Q82517343