Methyl 17-octadecen-6-ynoate

Details

• Internal ID: 11b6783c-bf28-4319-9bde-062b9cbf777c
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadec-17-en-6-ynoate
• SMILES (Canonical): COC(=O)CCCCC#CCCCCCCCCCC=C
• SMILES (Isomeric): COC(=O)CCCCC#CCCCCCCCCCC=C
• InChI: InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3H,1,4-12,15-18H2,2H3
• InChI Key: JREXFVZSWAOXFR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₂
• Molecular Weight: 292.50 g/mol
• Exact Mass: 292.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.80
• Atomic LogP (AlogP): 5.42
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.6141	61.41%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Plasma membrane	0.5379	53.79%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9161	91.61%
OATP1B3 inhibitior	+	0.8950	89.50%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4688	46.88%
P-glycoprotein inhibitior	-	0.8120	81.20%
P-glycoprotein substrate	-	0.9224	92.24%
CYP3A4 substrate	-	0.5254	52.54%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8439	84.39%
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	-	0.7911	79.11%
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	+	0.8501	85.01%
Skin irritation	+	0.6140	61.40%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.9500	95.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7098	70.98%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.7091	70.91%
skin sensitisation	+	0.7848	78.48%
Respiratory toxicity	-	0.8778	87.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9750	97.50%
Nephrotoxicity	+	0.6447	64.47%
Acute Oral Toxicity (c)	III	0.6858	68.58%
Estrogen receptor binding	-	0.5826	58.26%
Androgen receptor binding	-	0.8226	82.26%
Thyroid receptor binding	+	0.6189	61.89%
Glucocorticoid receptor binding	-	0.5729	57.29%
Aromatase binding	-	0.7640	76.40%
PPAR gamma	-	0.4918	49.18%
Honey bee toxicity	-	0.8495	84.95%
Biodegradation	-	0.5000	50.00%
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
CHEMBL3060	Q9Y345	Glycine transporter 2	95.75%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.42%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.60%	94.33%
CHEMBL2581	P07339	Cathepsin D	85.23%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.31%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.61%	95.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.63%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.94%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	81.83%	91.19%

Plants that contains it

• Alvaradoa amorphoides

Cross-Links

• PubChem: 129725238
• LOTUS: LTS0102495
• wikiData: Q105133866