5-[14-(3,5-Dihydroxy-4-methylphenyl)tetradecyl]-2-methylbenzene-1,3-diol

Details

• Internal ID: f0114823-03f0-4731-bc0f-4f699bc291a5
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[14-(3,5-dihydroxy-4-methylphenyl)tetradecyl]-2-methylbenzene-1,3-diol
• SMILES (Canonical): CC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=C(C(=C2)O)C)O)O
• SMILES (Isomeric): CC1=C(C=C(C=C1O)CCCCCCCCCCCCCCC2=CC(=C(C(=C2)O)C)O)O
• InChI: InChI=1S/C28H42O4/c1-21-25(29)17-23(18-26(21)30)15-13-11-9-7-5-3-4-6-8-10-12-14-16-24-19-27(31)22(2)28(32)20-24/h17-20,29-32H,3-16H2,1-2H3
• InChI Key: RMQFDTRLWGYIOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.90

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
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	87.83%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.51%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.50%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.86%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.65%	96.25%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

• Grevillea striata

Cross-Links

• PubChem: 10972272
• LOTUS: LTS0067552
• wikiData: Q105241000