Vibralactone L

Details

• Internal ID: f1842336-d51f-4936-a582-8bcf82a973a1
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate
• InChI: InChI=1S/C14H20O4/c1-4-17-14(16)12(6-5-10(2)3)7-11-8-13(15)18-9-11/h5,8,12H,4,6-7,9H2,1-3H3
• InChI Key: IUKVKDVSDJSIKQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 1623786-67-3
• ethyl 5-methyl-2-[(5-oxo-2H-furan-3-yl)methyl]hex-4-enoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9913	99.13%
Caco-2	+	0.8173	81.73%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6612	66.12%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.9279	92.79%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6881	68.81%
P-glycoprotein inhibitior	-	0.9365	93.65%
P-glycoprotein substrate	-	0.9067	90.67%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.9143	91.43%
CYP3A4 inhibition	-	0.9500	95.00%
CYP2C9 inhibition	-	0.6464	64.64%
CYP2C19 inhibition	-	0.6236	62.36%
CYP2D6 inhibition	-	0.8853	88.53%
CYP1A2 inhibition	-	0.5665	56.65%
CYP2C8 inhibition	-	0.9335	93.35%
CYP inhibitory promiscuity	-	0.6994	69.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8107	81.07%
Carcinogenicity (trinary)	Non-required	0.6532	65.32%
Eye corrosion	-	0.8716	87.16%
Eye irritation	+	0.9329	93.29%
Skin irritation	-	0.6117	61.17%
Skin corrosion	-	0.9076	90.76%
Ames mutagenesis	+	0.5592	55.92%
Human Ether-a-go-go-Related Gene inhibition	+	0.7660	76.60%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.6561	65.61%
skin sensitisation	-	0.6169	61.69%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5627	56.27%
Acute Oral Toxicity (c)	III	0.7393	73.93%
Estrogen receptor binding	-	0.6927	69.27%
Androgen receptor binding	+	0.5363	53.63%
Thyroid receptor binding	-	0.7427	74.27%
Glucocorticoid receptor binding	+	0.5606	56.06%
Aromatase binding	-	0.6155	61.55%
PPAR gamma	-	0.7722	77.22%
Honey bee toxicity	-	0.8348	83.48%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9874	98.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.13%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.93%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.85%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.81%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.11%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.50%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 131849277
• LOTUS: LTS0175033
• wikiData: Q77512305