Methyl Oleate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	a6abaf8b-108e-4035-bc1a-81265caf215b
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
IUPAC Name	methyl (Z)-octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI	InChI=1S/C19H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12-18H2,1-2H3/b11-10-
InChI Key	QYDYPVFESGNLHU-KHPPLWFESA-N
Popularity	3,276 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₉H₃₆O₂
Molecular Weight	296.50 g/mol
Exact Mass	296.271530387 g/mol
Topological Polar Surface Area (TPSA)	26.30 Å²
XlogP	7.60
Atomic LogP (AlogP)	6.20
H-Bond Acceptor	2
H-Bond Donor	0
Rotatable Bonds	15

Synonyms

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112-62-9

Methyl cis-9-octadecenoate

Oleic acid methyl ester

methyl (Z)-octadec-9-enoate

Methyl (Z)-9-octadecenoate

Oleic acid, methyl ester

Edenor MeTiO5

methyl-cis-oleate

Exceparl M-OL

Emery, oleic acid ester

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8989	89.89%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Plasma membrane	0.6788	67.88%
OATP2B1 inhibitior	-	0.8488	84.88%
OATP1B1 inhibitior	+	0.8111	81.11%
OATP1B3 inhibitior	+	0.8599	85.99%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6144	61.44%
P-glycoprotein inhibitior	-	0.7372	73.72%
P-glycoprotein substrate	-	0.9178	91.78%
CYP3A4 substrate	-	0.6016	60.16%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.9705	97.05%
CYP2C9 inhibition	-	0.9433	94.33%
CYP2C19 inhibition	-	0.9415	94.15%
CYP2D6 inhibition	-	0.9530	95.30%
CYP1A2 inhibition	+	0.5466	54.66%
CYP2C8 inhibition	-	0.8722	87.22%
CYP inhibitory promiscuity	-	0.8518	85.18%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6000	60.00%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	+	0.9418	94.18%
Eye irritation	+	0.9736	97.36%
Skin irritation	+	0.6313	63.13%
Skin corrosion	-	0.9914	99.14%
Ames mutagenesis	-	0.9900	99.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6787	67.87%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.7183	71.83%
skin sensitisation	+	0.8587	85.87%
Respiratory toxicity	-	0.9889	98.89%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4613	46.13%
Acute Oral Toxicity (c)	III	0.6390	63.90%
Estrogen receptor binding	-	0.7791	77.91%
Androgen receptor binding	-	0.7917	79.17%
Thyroid receptor binding	-	0.6555	65.55%
Glucocorticoid receptor binding	-	0.7926	79.26%
Aromatase binding	-	0.9008	90.08%
PPAR gamma	+	0.5953	59.53%
Honey bee toxicity	-	0.9824	98.24%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	+	0.9478	94.78%
Fish aquatic toxicity	+	0.9613	96.13%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	98.47%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.56%	96.09%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.31%	92.08%
CHEMBL2581	P07339	Cathepsin D	91.89%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	90.86%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.65%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.85%	96.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.39%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.27%	94.33%
CHEMBL1781	P11387	DNA topoisomerase I	85.84%	97.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.81%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	83.39%	92.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.22%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.57%	89.34%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.52%	91.81%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.30%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	82.17%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	80.91%	90.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.64%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.42%	85.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Beilschmiedia erithrophloia

Casimiroa greggii

Cynomorium coccineum subsp. songaricum

Diospyros mollis

Echinops grijsii

Gossypium hirsutum