5-(2'-Oxononadecyl)-resorcinol

Details

• Internal ID: c4f5a087-54f1-4904-bb9b-240992adb6cd
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 1-(3,5-dihydroxyphenyl)nonadecan-2-one
• SMILES (Canonical): CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=C1)O)O
• SMILES (Isomeric): CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=C1)O)O
• InChI: InChI=1S/C25H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)18-22-19-24(27)21-25(28)20-22/h19-21,27-28H,2-18H2,1H3
• InChI Key: KSNBGTBTEYCKCI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₄₂O₃
• Molecular Weight: 390.60 g/mol
• Exact Mass: 390.31339520 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 9.20

Synonyms

• 5-(2'-oxononadecyl)-resorcinol

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	98.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.14%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.65%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.25%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.61%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.21%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.04%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.69%	90.71%

Plants that contains it

• Triticum aestivum

Cross-Links

• PubChem: 10363000
• LOTUS: LTS0138789
• wikiData: Q105145502