Methyloropheate

Details

• Internal ID: 1b6e029c-4e50-4595-b110-08a50122a4b2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadec-17-en-9,11,13-triynoate
• SMILES (Canonical): COC(=O)CCCCCCCC#CC#CC#CCCC=C
• SMILES (Isomeric): COC(=O)CCCCCCCC#CC#CC#CCCC=C
• InChI: InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3H,1,4-5,12-18H2,2H3
• InChI Key: PKNRJGAFIWZODZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₂
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.177630004 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.87
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• CHEMBL1080661

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6111	61.11%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5379	53.79%
OATP2B1 inhibitior	-	0.8556	85.56%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.8950	89.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.5142	51.42%
P-glycoprotein inhibitior	-	0.8224	82.24%
P-glycoprotein substrate	-	0.8716	87.16%
CYP3A4 substrate	+	0.5138	51.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8415	84.15%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.8962	89.62%
CYP2C19 inhibition	-	0.8976	89.76%
CYP2D6 inhibition	-	0.9604	96.04%
CYP1A2 inhibition	-	0.5438	54.38%
CYP2C8 inhibition	-	0.7326	73.26%
CYP inhibitory promiscuity	-	0.8607	86.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5720	57.20%
Carcinogenicity (trinary)	Non-required	0.7027	70.27%
Eye corrosion	+	0.9409	94.09%
Eye irritation	-	0.7110	71.10%
Skin irritation	+	0.6140	61.40%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4236	42.36%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.5966	59.66%
skin sensitisation	+	0.7848	78.48%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.7189	71.89%
Acute Oral Toxicity (c)	III	0.6858	68.58%
Estrogen receptor binding	-	0.6424	64.24%
Androgen receptor binding	-	0.7403	74.03%
Thyroid receptor binding	+	0.6004	60.04%
Glucocorticoid receptor binding	+	0.6148	61.48%
Aromatase binding	-	0.5821	58.21%
PPAR gamma	+	0.6014	60.14%
Honey bee toxicity	-	0.8170	81.70%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6724	67.24%
Fish aquatic toxicity	+	0.9488	94.88%

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	96.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.77%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.54%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.20%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.52%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.25%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.67%	91.19%

Plants that contains it

• Mitrephora glabra

Cross-Links

• PubChem: 44606074
• LOTUS: LTS0264451
• wikiData: Q105210519