Ethyl 15-methyl-hexadecanoate

Details

• Internal ID: be922cb9-7d72-484e-925a-d5e1592082de
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 15-methylhexadecanoate
• SMILES (Canonical): CCOC(=O)CCCCCCCCCCCCCC(C)C
• SMILES (Isomeric): CCOC(=O)CCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C19H38O2/c1-4-21-19(20)17-15-13-11-9-7-5-6-8-10-12-14-16-18(2)3/h18H,4-17H2,1-3H3
• InChI Key: XIGHSXXUOBTIJH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₈O₂
• Molecular Weight: 298.50 g/mol
• Exact Mass: 298.287180451 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.10
• Atomic LogP (AlogP): 6.28
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 15

Synonyms

• SCHEMBL4087075
• XIGHSXXUOBTIJH-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9967	99.67%
Caco-2	+	0.8285	82.85%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6287	62.87%
OATP2B1 inhibitior	-	0.8469	84.69%
OATP1B1 inhibitior	+	0.9671	96.71%
OATP1B3 inhibitior	+	0.9225	92.25%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7025	70.25%
P-glycoprotein inhibitior	-	0.8090	80.90%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.5635	56.35%
CYP2C9 substrate	+	0.5942	59.42%
CYP2D6 substrate	-	0.8718	87.18%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.9046	90.46%
CYP2C19 inhibition	-	0.9226	92.26%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.9775	97.75%
CYP inhibitory promiscuity	-	0.8715	87.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5900	59.00%
Carcinogenicity (trinary)	Non-required	0.6057	60.57%
Eye corrosion	+	0.9667	96.67%
Eye irritation	+	0.9706	97.06%
Skin irritation	-	0.7793	77.93%
Skin corrosion	-	0.9949	99.49%
Ames mutagenesis	-	0.9600	96.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4670	46.70%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.5566	55.66%
skin sensitisation	+	0.7240	72.40%
Respiratory toxicity	-	0.7778	77.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	-	0.6297	62.97%
Acute Oral Toxicity (c)	III	0.8938	89.38%
Estrogen receptor binding	-	0.9215	92.15%
Androgen receptor binding	-	0.9431	94.31%
Thyroid receptor binding	-	0.5076	50.76%
Glucocorticoid receptor binding	-	0.7659	76.59%
Aromatase binding	-	0.8370	83.70%
PPAR gamma	-	0.5616	56.16%
Honey bee toxicity	-	0.9600	96.00%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5224	52.24%
Fish aquatic toxicity	+	0.9587	95.87%

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	95.75%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.42%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.35%	97.21%
CHEMBL230	P35354	Cyclooxygenase-2	92.23%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	91.31%	97.29%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.26%	96.47%
CHEMBL2581	P07339	Cathepsin D	88.46%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.32%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.34%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.54%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.42%	96.95%
CHEMBL2885	P07451	Carbonic anhydrase III	82.96%	87.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.43%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.31%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	80.65%	92.50%

Plants that contains it

• Conioselinum anthriscoides
• Corydalis pallida

Cross-Links

• PubChem: 5317250
• NPASS: NPC50771