Methyl heptadeca-7,9,15-trien-11,13-diynoate

Details

• Internal ID: 9a40d67d-a6a8-4133-8da0-2e2be7c5863f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl heptadeca-7,9,15-trien-11,13-diynoate
• SMILES (Canonical): CC=CC#CC#CC=CC=CCCCCCC(=O)OC
• SMILES (Isomeric): CC=CC#CC#CC=CC=CCCCCCC(=O)OC
• InChI: InChI=1S/C18H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-4,9-12H,13-17H2,1-2H3
• InChI Key: VLEGOHXWJBYWGY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₂
• Molecular Weight: 270.40 g/mol
• Exact Mass: 270.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 3.81
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9925	99.25%
Caco-2	+	0.7355	73.55%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Plasma membrane	0.4267	42.67%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8465	84.65%
OATP1B3 inhibitior	+	0.8934	89.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7313	73.13%
P-glycoprotein inhibitior	-	0.8280	82.80%
P-glycoprotein substrate	-	0.8289	82.89%
CYP3A4 substrate	+	0.5213	52.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8720	87.20%
CYP3A4 inhibition	-	0.9517	95.17%
CYP2C9 inhibition	-	0.9234	92.34%
CYP2C19 inhibition	-	0.9398	93.98%
CYP2D6 inhibition	-	0.9602	96.02%
CYP1A2 inhibition	-	0.6114	61.14%
CYP2C8 inhibition	-	0.7993	79.93%
CYP inhibitory promiscuity	-	0.8332	83.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5700	57.00%
Carcinogenicity (trinary)	Non-required	0.7502	75.02%
Eye corrosion	+	0.9216	92.16%
Eye irritation	-	0.8945	89.45%
Skin irritation	+	0.5342	53.42%
Skin corrosion	-	0.9921	99.21%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7354	73.54%
Micronuclear	-	0.9700	97.00%
Hepatotoxicity	-	0.6907	69.07%
skin sensitisation	+	0.7915	79.15%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	-	0.9730	97.30%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.6432	64.32%
Acute Oral Toxicity (c)	III	0.8902	89.02%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6306	63.06%
Thyroid receptor binding	+	0.5945	59.45%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5674	56.74%
PPAR gamma	+	0.5652	56.52%
Honey bee toxicity	-	0.8874	88.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9024	90.24%

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	96.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.77%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.15%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	88.23%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.97%	96.00%
CHEMBL2581	P07339	Cathepsin D	84.65%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.38%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.82%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.61%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.71%	89.34%

Plants that contains it

• Baccharis trinervis

Cross-Links

• PubChem: 162993893
• LOTUS: LTS0244002
• wikiData: Q105288327