(3R,9S,10R)-3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid

Details

• Internal ID: b0178006-55ba-4255-8f70-f41dc33cce5e
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (3R,9S,10R)-3-acetyloxy-9,10,16-trihydroxyhexadecanoic acid
• InChI: InChI=1S/C18H34O7/c1-14(20)25-15(13-18(23)24)9-5-4-7-11-17(22)16(21)10-6-2-3-8-12-19/h15-17,19,21-22H,2-13H2,1H3,(H,23,24)/t15-,16-,17+/m1/s1
• InChI Key: BCSLIHBDUIHHTK-ZACQAIPSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₇
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.23045342 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.70

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	96.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.55%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.14%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.32%	97.29%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.61%	95.50%
CHEMBL3776	Q14790	Caspase-8	83.64%	97.06%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.77%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.64%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.11%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.60%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.05%	94.45%

Plants that contains it

• Rhabdodendron amazonicum

Cross-Links

• PubChem: 163015445
• LOTUS: LTS0023735
• wikiData: Q104923623