[(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate

Details

• Internal ID: db9fec9d-19f2-4dad-a824-de4788075e07
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [(E,4S)-3-oxo-9-thiophen-2-ylnon-6-en-8-yn-4-yl] 3-methylbutanoate
• InChI: InChI=1S/C18H22O3S/c1-4-16(19)17(21-18(20)13-14(2)3)11-7-5-6-9-15-10-8-12-22-15/h5,7-8,10,12,14,17H,4,11,13H2,1-3H3/b7-5+/t17-/m0/s1
• InChI Key: XGQZFEXJNDNMRC-UABRLCRWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₃S
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.12896573 g/mol
• Topological Polar Surface Area (TPSA): 71.60 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 4
• 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	+	0.9893	98.93%
Caco-2	-	0.6195	61.95%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6519	65.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8228	82.28%
OATP1B3 inhibitior	+	0.9298	92.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4795	47.95%
P-glycoprotein inhibitior	-	0.7837	78.37%
P-glycoprotein substrate	-	0.7738	77.38%
CYP3A4 substrate	+	0.5311	53.11%
CYP2C9 substrate	-	0.6043	60.43%
CYP2D6 substrate	-	0.8607	86.07%
CYP3A4 inhibition	-	0.5798	57.98%
CYP2C9 inhibition	-	0.5131	51.31%
CYP2C19 inhibition	-	0.5137	51.37%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	-	0.6093	60.93%
CYP2C8 inhibition	-	0.7014	70.14%
CYP inhibitory promiscuity	+	0.6961	69.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6943	69.43%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.9277	92.77%
Eye irritation	-	0.9476	94.76%
Skin irritation	-	0.8485	84.85%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7955	79.55%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	+	0.5665	56.65%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.5730	57.30%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8448	84.48%
Acute Oral Toxicity (c)	III	0.6564	65.64%
Estrogen receptor binding	+	0.5844	58.44%
Androgen receptor binding	+	0.5242	52.42%
Thyroid receptor binding	+	0.5689	56.89%
Glucocorticoid receptor binding	-	0.5522	55.22%
Aromatase binding	-	0.6198	61.98%
PPAR gamma	-	0.6800	68.00%
Honey bee toxicity	-	0.8480	84.80%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5345	53.45%
Fish aquatic toxicity	+	0.9973	99.73%

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	97.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.25%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.29%	97.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.74%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	88.48%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.49%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.23%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.29%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.34%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.12%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.74%	100.00%

Plants that contains it

• Cota tinctoria

Cross-Links

• PubChem: 163186129
• LOTUS: LTS0096352
• wikiData: Q105327768