5-(5-Buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate

Details

• Internal ID: 5fd150a0-0acd-4824-8b1e-27d8fe09c858
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: 5-(5-buta-1,3-dienylthiophen-2-yl)pent-2-en-4-ynyl 3-hydroxy-3-methylbutanoate
• InChI: InChI=1S/C18H20O3S/c1-4-5-9-15-11-12-16(22-15)10-7-6-8-13-21-17(19)14-18(2,3)20/h4-6,8-9,11-12,20H,1,13-14H2,2-3H3
• InChI Key: OPEZFDPWJXJSJR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₃S
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.11331567 g/mol
• Topological Polar Surface Area (TPSA): 74.80 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	-	0.5964	59.64%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7634	76.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.9413	94.13%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7929	79.29%
P-glycoprotein inhibitior	-	0.8033	80.33%
P-glycoprotein substrate	-	0.8494	84.94%
CYP3A4 substrate	+	0.5846	58.46%
CYP2C9 substrate	-	0.6019	60.19%
CYP2D6 substrate	-	0.8599	85.99%
CYP3A4 inhibition	-	0.6282	62.82%
CYP2C9 inhibition	-	0.7250	72.50%
CYP2C19 inhibition	-	0.6139	61.39%
CYP2D6 inhibition	-	0.8909	89.09%
CYP1A2 inhibition	-	0.7461	74.61%
CYP2C8 inhibition	-	0.6501	65.01%
CYP inhibitory promiscuity	-	0.5908	59.08%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5736	57.36%
Eye corrosion	-	0.9229	92.29%
Eye irritation	-	0.8888	88.88%
Skin irritation	-	0.7194	71.94%
Skin corrosion	-	0.8741	87.41%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8398	83.98%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	+	0.5955	59.55%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.4829	48.29%
Acute Oral Toxicity (c)	III	0.6030	60.30%
Estrogen receptor binding	+	0.7129	71.29%
Androgen receptor binding	-	0.7602	76.02%
Thyroid receptor binding	+	0.5818	58.18%
Glucocorticoid receptor binding	+	0.7285	72.85%
Aromatase binding	+	0.8001	80.01%
PPAR gamma	+	0.5565	55.65%
Honey bee toxicity	-	0.6958	69.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9870	98.70%

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	94.98%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.30%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.04%	91.11%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.47%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	86.88%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.49%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.74%	96.00%
CHEMBL5028	O14672	ADAM10	81.47%	97.50%
CHEMBL2581	P07339	Cathepsin D	80.93%	98.95%

Plants that contains it

• Coreopsis verticillata

Cross-Links

• PubChem: 162853327
• LOTUS: LTS0038240
• wikiData: Q105196028