[(2R,11S)-1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate

Details

• Internal ID: 59027a4a-4c20-47cd-b09c-82ec28925a4f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [(2R,11S)-1-(3,5-dihydroxyphenyl)-11-hydroxytridecan-2-yl] acetate
• SMILES (Canonical): CCC(CCCCCCCCC(CC1=CC(=CC(=C1)O)O)OC(=O)C)O
• SMILES (Isomeric): CC[C@@H](CCCCCCCC[C@H](CC1=CC(=CC(=C1)O)O)OC(=O)C)O
• InChI: InChI=1S/C21H34O5/c1-3-18(23)10-8-6-4-5-7-9-11-21(26-16(2)22)14-17-12-19(24)15-20(25)13-17/h12-13,15,18,21,23-25H,3-11,14H2,1-2H3/t18-,21+/m0/s1
• InChI Key: NNSXNUFHPOAPLQ-GHTZIAJQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₄O₅
• Molecular Weight: 366.50 g/mol
• Exact Mass: 366.24062418 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 5.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.94%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.53%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.60%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.28%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.44%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.38%	95.89%
CHEMBL236	P41143	Delta opioid receptor	86.85%	99.35%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.55%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.58%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.18%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.52%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.46%	90.71%

Plants that contains it

• Clusia nemorosa
• Ononis pubescens

Cross-Links

• PubChem: 11726431
• LOTUS: LTS0150589
• wikiData: Q105114851