Methyl 2-oxohexadecanoate

Details

• Internal ID: 88d8592c-f5c2-4a48-9fad-d35eb363b796
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: methyl 2-oxohexadecanoate
• SMILES (Canonical): CCCCCCCCCCCCCCC(=O)C(=O)OC
• SMILES (Isomeric): CCCCCCCCCCCCCCC(=O)C(=O)OC
• InChI: InChI=1S/C17H32O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(18)17(19)20-2/h3-15H2,1-2H3
• InChI Key: VWRCAQBZONAKSC-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₂O₃
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.23514488 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 4.82
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• 55836-30-1
• Methyl 2-oxohexadecanoate
• 2-Ketopalmitic acid methyl ester
• Methyl 2-oxohexadecanoate #
• SCHEMBL3187591
• VWRCAQBZONAKSC-UHFFFAOYSA-N
• DTXSID701015928

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.8387	83.87%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7691	76.91%
OATP2B1 inhibitior	-	0.8476	84.76%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5780	57.80%
P-glycoprotein inhibitior	-	0.7938	79.38%
P-glycoprotein substrate	-	0.8740	87.40%
CYP3A4 substrate	-	0.6325	63.25%
CYP2C9 substrate	-	0.6147	61.47%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.9668	96.68%
CYP2C9 inhibition	-	0.9163	91.63%
CYP2C19 inhibition	-	0.9192	91.92%
CYP2D6 inhibition	-	0.9460	94.60%
CYP1A2 inhibition	-	0.7165	71.65%
CYP2C8 inhibition	-	0.9044	90.44%
CYP inhibitory promiscuity	-	0.9183	91.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6823	68.23%
Carcinogenicity (trinary)	Non-required	0.6971	69.71%
Eye corrosion	+	0.8280	82.80%
Eye irritation	+	0.9627	96.27%
Skin irritation	-	0.8307	83.07%
Skin corrosion	-	0.9839	98.39%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6472	64.72%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5068	50.68%
skin sensitisation	-	0.5591	55.91%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	-	0.8667	86.67%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6741	67.41%
Acute Oral Toxicity (c)	III	0.8019	80.19%
Estrogen receptor binding	-	0.9016	90.16%
Androgen receptor binding	-	0.8115	81.15%
Thyroid receptor binding	-	0.5768	57.68%
Glucocorticoid receptor binding	-	0.8306	83.06%
Aromatase binding	-	0.8599	85.99%
PPAR gamma	-	0.6104	61.04%
Honey bee toxicity	-	0.9811	98.11%
Biodegradation	+	0.9250	92.50%
Crustacea aquatic toxicity	+	0.8038	80.38%
Fish aquatic toxicity	+	0.9023	90.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.38%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	94.32%	89.63%
CHEMBL2581	P07339	Cathepsin D	91.34%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.81%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.18%	92.86%
CHEMBL4040	P28482	MAP kinase ERK2	90.12%	83.82%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.16%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.34%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.93%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.07%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.39%	91.81%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.48%	91.11%

Plants that contains it

• Rhodiola crenulata

Cross-Links

• PubChem: 545549
• NPASS: NPC164588