5-[16-(3,5-Dihydroxyphenyl)hexadec-8-enyl]benzene-1,3-diol

Details

• Internal ID: 27a09649-1a57-43d0-b554-57440ff8d3e7
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 5-[16-(3,5-dihydroxyphenyl)hexadec-8-enyl]benzene-1,3-diol
• SMILES (Canonical): C1=C(C=C(C=C1O)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)O)O
• SMILES (Isomeric): C1=C(C=C(C=C1O)O)CCCCCCCC=CCCCCCCCC2=CC(=CC(=C2)O)O
• InChI: InChI=1S/C28H40O4/c29-25-17-23(18-26(30)21-25)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-24-19-27(31)22-28(32)20-24/h1-2,17-22,29-32H,3-16H2
• InChI Key: ODGCEQWGAFQNAU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₄
• Molecular Weight: 440.60 g/mol
• Exact Mass: 440.29265975 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 9.40

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	95.75%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.56%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	83.36%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.09%	83.57%
CHEMBL233	P35372	Mu opioid receptor	81.44%	97.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.43%	86.33%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	81.22%	92.95%

Plants that contains it

• Grevillea glauca
• Hakea trifurcata

Cross-Links

• PubChem: 85129102
• LOTUS: LTS0169366
• wikiData: Q105189832