2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid

Details

• Internal ID: 2762ad26-e29e-42fe-aec0-3e14d5d895e4
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2-(4-hexanoyl-3-hydroxy-5-oxo-2H-furan-2-yl)acetic acid
• InChI: InChI=1S/C12H16O6/c1-2-3-4-5-7(13)10-11(16)8(6-9(14)15)18-12(10)17/h8,16H,2-6H2,1H3,(H,14,15)
• InChI Key: YZMZGKYVOIAWJS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9503	95.03%
Caco-2	-	0.6194	61.94%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7436	74.36%
OATP2B1 inhibitior	-	0.8525	85.25%
OATP1B1 inhibitior	+	0.7358	73.58%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7570	75.70%
BSEP inhibitior	-	0.8812	88.12%
P-glycoprotein inhibitior	-	0.9428	94.28%
P-glycoprotein substrate	-	0.7436	74.36%
CYP3A4 substrate	-	0.5674	56.74%
CYP2C9 substrate	-	0.5885	58.85%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.7474	74.74%
CYP2C9 inhibition	-	0.8735	87.35%
CYP2C19 inhibition	-	0.6491	64.91%
CYP2D6 inhibition	-	0.8956	89.56%
CYP1A2 inhibition	-	0.7874	78.74%
CYP2C8 inhibition	-	0.8522	85.22%
CYP inhibitory promiscuity	-	0.9026	90.26%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5835	58.35%
Eye corrosion	-	0.9793	97.93%
Eye irritation	+	0.8187	81.87%
Skin irritation	+	0.5943	59.43%
Skin corrosion	-	0.8290	82.90%
Ames mutagenesis	-	0.9000	90.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6145	61.45%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5834	58.34%
skin sensitisation	-	0.8720	87.20%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.4823	48.23%
Acute Oral Toxicity (c)	III	0.4951	49.51%
Estrogen receptor binding	-	0.5312	53.12%
Androgen receptor binding	-	0.4948	49.48%
Thyroid receptor binding	-	0.6629	66.29%
Glucocorticoid receptor binding	+	0.6242	62.42%
Aromatase binding	-	0.8640	86.40%
PPAR gamma	+	0.6738	67.38%
Honey bee toxicity	-	0.9837	98.37%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.5350	53.50%
Fish aquatic toxicity	+	0.9574	95.74%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.20%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.26%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.45%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.51%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.42%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.96%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.02%	97.25%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.59%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54715093
• LOTUS: LTS0263401
• wikiData: Q75066717