(3R)-3-acetyloxy-16-methylheptadecanoic acid

Details

• Internal ID: 0e5f98f5-d5bb-49f9-8873-0a3ed40b9e6f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (3R)-3-acetyloxy-16-methylheptadecanoic acid
• SMILES (Canonical): CC(C)CCCCCCCCCCCCC(CC(=O)O)OC(=O)C
• SMILES (Isomeric): CC(C)CCCCCCCCCCCC[C@H](CC(=O)O)OC(=O)C
• InChI: InChI=1S/C20H38O4/c1-17(2)14-12-10-8-6-4-5-7-9-11-13-15-19(16-20(22)23)24-18(3)21/h17,19H,4-16H2,1-3H3,(H,22,23)/t19-/m1/s1
• InChI Key: YDAMPLFSFQVIAZ-LJQANCHMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₈O₄
• Molecular Weight: 342.50 g/mol
• Exact Mass: 342.27700969 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 7.10

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
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.13%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.89%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.74%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.43%	94.45%
CHEMBL3776	Q14790	Caspase-8	86.47%	97.06%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.03%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.01%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.25%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.42%	96.95%

Plants that contains it

• Lavandula gibsonii

Cross-Links

• PubChem: 163014847
• LOTUS: LTS0209492
• wikiData: Q105346626