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

Details

• Internal ID: d0eceb52-ad3b-4b1b-a4d6-d7a8c493bd80
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(2S)-2-hydroxy-2-[(E)-3-methylsulfanylprop-2-enoyl]oxyethyl] (2Z,4E,11E)-trideca-2,4,11-trienoate
• InChI: InChI=1S/C19H28O5S/c1-3-4-5-6-7-8-9-10-11-12-13-17(20)23-16-19(22)24-18(21)14-15-25-2/h3-4,10-15,19,22H,5-9,16H2,1-2H3/b4-3+,11-10+,13-12-,15-14+/t19-/m0/s1
• InChI Key: BNSKWDBAKDEEGE-UQISZPTISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₅S
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.16574516 g/mol
• Topological Polar Surface Area (TPSA): 98.10 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 3.91
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9330	93.30%
Caco-2	-	0.6568	65.68%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8247	82.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7038	70.38%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7318	73.18%
CYP3A4 substrate	+	0.5814	58.14%
CYP2C9 substrate	+	0.7915	79.15%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.9128	91.28%
CYP2C9 inhibition	-	0.9006	90.06%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8981	89.81%
CYP2C8 inhibition	-	0.6948	69.48%
CYP inhibitory promiscuity	-	0.9648	96.48%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.6900	69.00%
Carcinogenicity (trinary)	Non-required	0.8104	81.04%
Eye corrosion	-	0.6894	68.94%
Eye irritation	-	0.8526	85.26%
Skin irritation	-	0.6703	67.03%
Skin corrosion	-	0.9751	97.51%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7236	72.36%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5218	52.18%
skin sensitisation	-	0.7202	72.02%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.8534	85.34%
Mitochondrial toxicity	-	0.9000	90.00%
Nephrotoxicity	-	0.5690	56.90%
Acute Oral Toxicity (c)	IV	0.4898	48.98%
Estrogen receptor binding	+	0.7484	74.84%
Androgen receptor binding	-	0.7018	70.18%
Thyroid receptor binding	-	0.5862	58.62%
Glucocorticoid receptor binding	+	0.6342	63.42%
Aromatase binding	-	0.5978	59.78%
PPAR gamma	+	0.5708	57.08%
Honey bee toxicity	-	0.7687	76.87%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.8920	89.20%

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	96.49%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.03%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.69%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	86.93%	92.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.60%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	85.97%	89.63%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.58%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	82.87%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.63%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.39%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.31%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101613865
• LOTUS: LTS0001916
• wikiData: Q104394279