methyl (2E,8E)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate

Details

• Internal ID: 257ff33a-7a89-4750-9c56-20f48b628dac
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: methyl (2E,8E)-10-[(Z)-2-methylbut-2-enoyl]oxydeca-2,8-dien-4,6-diynoate
• SMILES (Canonical): CC=C(C)C(=O)OCC=CC#CC#CC=CC(=O)OC
• SMILES (Isomeric): C/C=C(/C)\C(=O)OC/C=C/C#CC#C/C=C/C(=O)OC
• InChI: InChI=1S/C16H16O4/c1-4-14(2)16(18)20-13-11-9-7-5-6-8-10-12-15(17)19-3/h4,9-12H,13H2,1-3H3/b11-9+,12-10+,14-4-
• InChI Key: BYGJMPLSVFUVSR-IUIUMVNSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9701	97.01%
Caco-2	-	0.6360	63.60%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7412	74.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8852	88.52%
OATP1B3 inhibitior	+	0.9474	94.74%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4643	46.43%
P-glycoprotein inhibitior	-	0.8320	83.20%
P-glycoprotein substrate	-	0.8671	86.71%
CYP3A4 substrate	+	0.5257	52.57%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.9002	90.02%
CYP3A4 inhibition	-	0.8030	80.30%
CYP2C9 inhibition	-	0.8475	84.75%
CYP2C19 inhibition	-	0.8695	86.95%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	-	0.8521	85.21%
CYP inhibitory promiscuity	-	0.6631	66.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5019	50.19%
Carcinogenicity (trinary)	Non-required	0.6454	64.54%
Eye corrosion	+	0.4760	47.60%
Eye irritation	-	0.8745	87.45%
Skin irritation	+	0.6080	60.80%
Skin corrosion	-	0.8009	80.09%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4152	41.52%
Micronuclear	-	0.8341	83.41%
Hepatotoxicity	+	0.5962	59.62%
skin sensitisation	+	0.7287	72.87%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.8000	80.00%
Mitochondrial toxicity	-	0.7875	78.75%
Nephrotoxicity	+	0.8139	81.39%
Acute Oral Toxicity (c)	III	0.5429	54.29%
Estrogen receptor binding	-	0.5578	55.78%
Androgen receptor binding	-	0.7205	72.05%
Thyroid receptor binding	+	0.5271	52.71%
Glucocorticoid receptor binding	-	0.6006	60.06%
Aromatase binding	+	0.6140	61.40%
PPAR gamma	-	0.6551	65.51%
Honey bee toxicity	-	0.7462	74.62%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9164	91.64%

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	94.90%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	91.79%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.05%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.72%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.60%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.96%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.53%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.70%	89.34%
CHEMBL221	P23219	Cyclooxygenase-1	81.57%	90.17%

Plants that contains it

• Baccharis quitensis
• Solidago nemoralis

Cross-Links

• PubChem: 10061778
• LOTUS: LTS0246108
• wikiData: Q104949224