[13-Hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate

Details

• Internal ID: d728fea4-c299-4896-8d36-1af882b1d8b2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: [13-hydroxy-1-(3-hydroxy-5-methoxyphenyl)tridecan-2-yl] acetate
• SMILES (Canonical): CC(=O)OC(CCCCCCCCCCCO)CC1=CC(=CC(=C1)OC)O
• SMILES (Isomeric): CC(=O)OC(CCCCCCCCCCCO)CC1=CC(=CC(=C1)OC)O
• InChI: InChI=1S/C22H36O5/c1-18(24)27-21(15-19-14-20(25)17-22(16-19)26-2)12-10-8-6-4-3-5-7-9-11-13-23/h14,16-17,21,23,25H,3-13,15H2,1-2H3
• InChI Key: DERQASKITCRCGR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₆O₅
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 5.70

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	97.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.53%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.65%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.22%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.79%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	86.80%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.49%	96.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.28%	97.29%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.33%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Ononis viscosa

Cross-Links

• PubChem: 162896938
• LOTUS: LTS0039956
• wikiData: Q104977447