5-[14-(3,5-Dihydroxyphenyl)tetradecyl]-2-(3-hydroxy-3-methylbutyl)benzene-1,3-diol

Details

• Internal ID: 15d9f4fc-fc43-43a6-90f2-b9e3023c44d4
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[14-(3,5-dihydroxyphenyl)tetradecyl]-2-(3-hydroxy-3-methylbutyl)benzene-1,3-diol
• SMILES (Canonical): CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)O
• SMILES (Isomeric): CC(C)(CCC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=CC(=C2)O)O)O)O
• InChI: InChI=1S/C31H48O5/c1-31(2,36)18-17-28-29(34)21-25(22-30(28)35)16-14-12-10-8-6-4-3-5-7-9-11-13-15-24-19-26(32)23-27(33)20-24/h19-23,32-36H,3-18H2,1-2H3
• InChI Key: GPFBICHQEFCGPL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₈O₅
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.35017463 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 9.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.02%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	90.43%	92.68%
CHEMBL3401	O75469	Pregnane X receptor	89.73%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.28%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.78%	96.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.84%	95.17%
CHEMBL236	P41143	Delta opioid receptor	82.21%	99.35%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.78%	85.31%
CHEMBL1951	P21397	Monoamine oxidase A	81.74%	91.49%

Plants that contains it

• Grevillea glauca

Cross-Links

• PubChem: 101534695
• LOTUS: LTS0209034
• wikiData: Q105014793