Furanone A

Details

• Internal ID: 7994a3c3-a82f-47f3-a0b6-6d80579bcd59
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: (E)-3-(4-oxo-2-propylfuran-3-yl)prop-2-enoic acid
• InChI: InChI=1S/C10H12O4/c1-2-3-9-7(4-5-10(12)13)8(11)6-14-9/h4-5H,2-3,6H2,1H3,(H,12,13)/b5-4+
• InChI Key: WSFWBZJRQNTKQQ-SNAWJCMRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₄
• Molecular Weight: 196.20 g/mol
• Exact Mass: 196.07355886 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9743	97.43%
Caco-2	+	0.8122	81.22%
Blood Brain Barrier	+	0.6928	69.28%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8261	82.61%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9630	96.30%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9821	98.21%
P-glycoprotein inhibitior	-	0.9827	98.27%
P-glycoprotein substrate	-	0.8378	83.78%
CYP3A4 substrate	-	0.6203	62.03%
CYP2C9 substrate	+	0.6071	60.71%
CYP2D6 substrate	-	0.9013	90.13%
CYP3A4 inhibition	-	0.9404	94.04%
CYP2C9 inhibition	-	0.8771	87.71%
CYP2C19 inhibition	-	0.8142	81.42%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.7056	70.56%
CYP2C8 inhibition	-	0.9284	92.84%
CYP inhibitory promiscuity	-	0.9296	92.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.6324	63.24%
Eye corrosion	-	0.9387	93.87%
Eye irritation	+	0.9794	97.94%
Skin irritation	+	0.4904	49.04%
Skin corrosion	-	0.9315	93.15%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7146	71.46%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8964	89.64%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6168	61.68%
Acute Oral Toxicity (c)	III	0.7784	77.84%
Estrogen receptor binding	-	0.7715	77.15%
Androgen receptor binding	-	0.7515	75.15%
Thyroid receptor binding	-	0.8433	84.33%
Glucocorticoid receptor binding	-	0.7034	70.34%
Aromatase binding	-	0.8681	86.81%
PPAR gamma	-	0.6644	66.44%
Honey bee toxicity	-	0.9726	97.26%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9463	94.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.75%	86.33%
CHEMBL230	P35354	Cyclooxygenase-2	88.50%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.79%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.87%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.41%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.58%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.03%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.78%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	80.38%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584189
• LOTUS: LTS0164868
• wikiData: Q77280679