Methyl octadeca-9,12-dien-6-ynoate

Details

• Internal ID: 3e81cc21-c40d-409b-9b20-889e05c71159
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl octadeca-9,12-dien-6-ynoate
• SMILES (Canonical): CCCCCC=CCC=CCC#CCCCCC(=O)OC
• SMILES (Isomeric): CCCCCC=CCC=CCC#CCCCCC(=O)OC
• InChI: InChI=1S/C19H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12,15-18H2,1-2H3
• InChI Key: JHZCBOBQULICBU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀O₂
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 5.20
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8066	80.66%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Plasma membrane	0.6580	65.80%
OATP2B1 inhibitior	-	0.8544	85.44%
OATP1B1 inhibitior	-	0.3609	36.09%
OATP1B3 inhibitior	+	0.8724	87.24%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6121	61.21%
P-glycoprotein inhibitior	-	0.6936	69.36%
P-glycoprotein substrate	-	0.7788	77.88%
CYP3A4 substrate	+	0.5122	51.22%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8690	86.90%
CYP3A4 inhibition	-	0.9308	93.08%
CYP2C9 inhibition	-	0.9094	90.94%
CYP2C19 inhibition	-	0.9079	90.79%
CYP2D6 inhibition	-	0.9489	94.89%
CYP1A2 inhibition	+	0.6045	60.45%
CYP2C8 inhibition	+	0.5256	52.56%
CYP inhibitory promiscuity	-	0.7782	77.82%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.7258	72.58%
Eye corrosion	+	0.8859	88.59%
Eye irritation	+	0.5381	53.81%
Skin irritation	+	0.5819	58.19%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6942	69.42%
Micronuclear	-	0.9600	96.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	+	0.8877	88.77%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	1.0000	100.00%
Nephrotoxicity	+	0.4944	49.44%
Acute Oral Toxicity (c)	III	0.7461	74.61%
Estrogen receptor binding	-	0.6133	61.33%
Androgen receptor binding	-	0.7724	77.24%
Thyroid receptor binding	+	0.5219	52.19%
Glucocorticoid receptor binding	-	0.5668	56.68%
Aromatase binding	-	0.6986	69.86%
PPAR gamma	+	0.5661	56.61%
Honey bee toxicity	-	0.9612	96.12%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7153	71.53%
Fish aquatic toxicity	+	0.9726	97.26%

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	98.37%	99.17%
CHEMBL230	P35354	Cyclooxygenase-2	95.71%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.56%	98.95%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	92.48%	90.75%
CHEMBL221	P23219	Cyclooxygenase-1	91.65%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.10%	92.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.17%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.06%	94.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.30%	96.95%
CHEMBL1781	P11387	DNA topoisomerase I	84.04%	97.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.14%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.81%	91.11%

Plants that contains it

• Riccia fluitans

Cross-Links

• PubChem: 162888399
• LOTUS: LTS0048768
• wikiData: Q105128835