[(2R)-3-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxypropyl] (2Z,4E,11E)-trideca-2,4,11-trienoate

Details

• Internal ID: d930e7a2-c0c8-4eb0-912a-6901102df31f
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Diradylglycerols > Diacylglycerols > 1,2-diacylglycerols
• IUPAC Name: [(2R)-3-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxypropyl] (2Z,4E,11E)-trideca-2,4,11-trienoate
• InChI: InChI=1S/C20H30O5S/c1-3-4-5-6-7-8-9-10-11-12-13-19(22)24-17-18(16-21)25-20(23)14-15-26-2/h3-4,10-15,18,21H,5-9,16-17H2,1-2H3/b4-3+,11-10+,13-12-,15-14+/t18-/m1/s1
• InChI Key: FQNSBAJAEUVMAS-SNLVVRNGSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₅S
• Molecular Weight: 382.50 g/mol
• Exact Mass: 382.18139523 g/mol
• Topological Polar Surface Area (TPSA): 98.10 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.95
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9019	90.19%
Caco-2	-	0.7089	70.89%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8546	85.46%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8283	82.83%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.6673	66.73%
P-glycoprotein inhibitior	+	0.5724	57.24%
P-glycoprotein substrate	-	0.7153	71.53%
CYP3A4 substrate	+	0.5958	59.58%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8934	89.34%
CYP3A4 inhibition	-	0.8553	85.53%
CYP2C9 inhibition	-	0.8794	87.94%
CYP2C19 inhibition	-	0.8822	88.22%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.8892	88.92%
CYP2C8 inhibition	-	0.6694	66.94%
CYP inhibitory promiscuity	-	0.9457	94.57%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7223	72.23%
Carcinogenicity (trinary)	Non-required	0.7676	76.76%
Eye corrosion	-	0.8935	89.35%
Eye irritation	-	0.8675	86.75%
Skin irritation	-	0.7978	79.78%
Skin corrosion	-	0.9843	98.43%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7667	76.67%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	+	0.5190	51.90%
skin sensitisation	-	0.8129	81.29%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	-	0.8444	84.44%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.5309	53.09%
Acute Oral Toxicity (c)	III	0.4839	48.39%
Estrogen receptor binding	+	0.7688	76.88%
Androgen receptor binding	-	0.6903	69.03%
Thyroid receptor binding	-	0.5883	58.83%
Glucocorticoid receptor binding	+	0.5402	54.02%
Aromatase binding	-	0.6634	66.34%
PPAR gamma	-	0.5563	55.63%
Honey bee toxicity	-	0.7777	77.77%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.7670	76.70%

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	96.49%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.66%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.35%	97.29%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.34%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.92%	89.34%
CHEMBL2581	P07339	Cathepsin D	83.62%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.57%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.94%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.10%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.40%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.31%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162965995
• LOTUS: LTS0069684
• wikiData: Q104999749