[5-[4-(Furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate

Details

• Internal ID: abfd52ad-869e-4508-bcac-9b502d8921e5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: [5-[4-(furan-2-yl)but-3-en-1-ynyl]thiophen-2-yl]methyl 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OCC1=CC=C(S1)C#CC=CC2=CC=CO2
• SMILES (Isomeric): CC(C)CC(=O)OCC1=CC=C(S1)C#CC=CC2=CC=CO2
• InChI: InChI=1S/C18H18O3S/c1-14(2)12-18(19)21-13-17-10-9-16(22-17)8-4-3-6-15-7-5-11-20-15/h3,5-7,9-11,14H,12-13H2,1-2H3
• InChI Key: OPCASUWOGKPNAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₃S
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.09766561 g/mol
• Topological Polar Surface Area (TPSA): 67.70 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 4.50
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9882	98.82%
Caco-2	+	0.6217	62.17%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7506	75.06%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8863	88.63%
OATP1B3 inhibitior	+	0.9325	93.25%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5456	54.56%
P-glycoprotein inhibitior	-	0.6401	64.01%
P-glycoprotein substrate	-	0.8411	84.11%
CYP3A4 substrate	+	0.5630	56.30%
CYP2C9 substrate	-	0.6056	60.56%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.8193	81.93%
CYP2C9 inhibition	-	0.6107	61.07%
CYP2C19 inhibition	-	0.5655	56.55%
CYP2D6 inhibition	-	0.8598	85.98%
CYP1A2 inhibition	-	0.5085	50.85%
CYP2C8 inhibition	+	0.4513	45.13%
CYP inhibitory promiscuity	+	0.8031	80.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7217	72.17%
Carcinogenicity (trinary)	Non-required	0.5181	51.81%
Eye corrosion	-	0.9200	92.00%
Eye irritation	-	0.8231	82.31%
Skin irritation	-	0.7846	78.46%
Skin corrosion	-	0.9210	92.10%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9606	96.06%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5733	57.33%
skin sensitisation	+	0.5921	59.21%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6690	66.90%
Estrogen receptor binding	+	0.6204	62.04%
Androgen receptor binding	-	0.5872	58.72%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	-	0.5361	53.61%
Aromatase binding	+	0.5560	55.60%
PPAR gamma	-	0.5810	58.10%
Honey bee toxicity	-	0.8314	83.14%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5755	57.55%
Fish aquatic toxicity	+	0.9935	99.35%

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	95.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	93.31%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	93.28%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.69%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.41%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.60%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.39%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	83.58%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.87%	89.00%

Plants that contains it

• Santolina chamaecyparissus
• Santolina rosmarinifolia

Cross-Links

• PubChem: 163064140
• LOTUS: LTS0158767
• wikiData: Q105195960