Methyl 14-oxooctadecanoate

Details

• Internal ID: ae5c4623-356d-4e25-9e5f-c345b5ef70c7
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl 14-oxooctadecanoate
• SMILES (Canonical): CCCCC(=O)CCCCCCCCCCCCC(=O)OC
• SMILES (Isomeric): CCCCC(=O)CCCCCCCCCCCCC(=O)OC
• InChI: InChI=1S/C19H36O3/c1-3-4-15-18(20)16-13-11-9-7-5-6-8-10-12-14-17-19(21)22-2/h3-17H2,1-2H3
• InChI Key: CZIMTJBUEYHHCM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₆O₃
• Molecular Weight: 312.50 g/mol
• Exact Mass: 312.26644501 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 6.60
• Atomic LogP (AlogP): 5.60
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9897	98.97%
Caco-2	+	0.7983	79.83%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7831	78.31%
OATP2B1 inhibitior	-	0.8477	84.77%
OATP1B1 inhibitior	+	0.9299	92.99%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5985	59.85%
P-glycoprotein inhibitior	-	0.7521	75.21%
P-glycoprotein substrate	-	0.8825	88.25%
CYP3A4 substrate	-	0.6250	62.50%
CYP2C9 substrate	-	0.6285	62.85%
CYP2D6 substrate	-	0.8613	86.13%
CYP3A4 inhibition	-	0.9663	96.63%
CYP2C9 inhibition	-	0.9238	92.38%
CYP2C19 inhibition	-	0.9428	94.28%
CYP2D6 inhibition	-	0.9477	94.77%
CYP1A2 inhibition	-	0.7209	72.09%
CYP2C8 inhibition	-	0.9008	90.08%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6623	66.23%
Carcinogenicity (trinary)	Non-required	0.7254	72.54%
Eye corrosion	+	0.8578	85.78%
Eye irritation	+	0.9743	97.43%
Skin irritation	-	0.8529	85.29%
Skin corrosion	-	0.9834	98.34%
Ames mutagenesis	-	0.9400	94.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3697	36.97%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6032	60.32%
skin sensitisation	-	0.6944	69.44%
Respiratory toxicity	-	0.9667	96.67%
Reproductive toxicity	-	0.9778	97.78%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6180	61.80%
Acute Oral Toxicity (c)	III	0.9210	92.10%
Estrogen receptor binding	-	0.9029	90.29%
Androgen receptor binding	-	0.8557	85.57%
Thyroid receptor binding	-	0.6547	65.47%
Glucocorticoid receptor binding	-	0.8227	82.27%
Aromatase binding	-	0.8537	85.37%
PPAR gamma	-	0.6031	60.31%
Honey bee toxicity	-	0.9792	97.92%
Biodegradation	+	0.8500	85.00%
Crustacea aquatic toxicity	+	0.8024	80.24%
Fish aquatic toxicity	+	0.9268	92.68%

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	96.34%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.58%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.97%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.35%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.19%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.54%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.13%	97.29%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	86.04%	92.08%
CHEMBL299	P17252	Protein kinase C alpha	85.84%	98.03%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.83%	94.33%
CHEMBL256	P0DMS8	Adenosine A3 receptor	82.22%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.99%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.51%	100.00%

Plants that contains it

• Euchresta japonica
• Maclura pomifera
• Maclura tricuspidata
• Tridax procumbens

Cross-Links

• PubChem: 13991164
• LOTUS: LTS0247642
• wikiData: Q105329972