4-(4-hydroxy-4-methylpent-2-enyl)-2H-furan-5-one

Details

• Internal ID: 703f7cd3-2c1e-4b1a-9bd4-b1a5a935df33
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-(4-hydroxy-4-methylpent-2-enyl)-2H-furan-5-one
• InChI: InChI=1S/C10H14O3/c1-10(2,12)6-3-4-8-5-7-13-9(8)11/h3,5-6,12H,4,7H2,1-2H3
• InChI Key: JQLGFJVAPASLOL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₃
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.094294304 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9761	97.61%
Caco-2	+	0.7354	73.54%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8397	83.97%
OATP2B1 inhibitior	-	0.8609	86.09%
OATP1B1 inhibitior	+	0.9138	91.38%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8339	83.39%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.9566	95.66%
CYP3A4 substrate	-	0.6077	60.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8809	88.09%
CYP3A4 inhibition	-	0.8477	84.77%
CYP2C9 inhibition	-	0.7480	74.80%
CYP2C19 inhibition	-	0.7600	76.00%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.7350	73.50%
CYP2C8 inhibition	-	0.9592	95.92%
CYP inhibitory promiscuity	-	0.6449	64.49%
UGT catelyzed	-	0.6638	66.38%
Carcinogenicity (binary)	-	0.8544	85.44%
Carcinogenicity (trinary)	Non-required	0.5731	57.31%
Eye corrosion	-	0.9357	93.57%
Eye irritation	+	0.8346	83.46%
Skin irritation	-	0.6422	64.22%
Skin corrosion	-	0.9087	90.87%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7501	75.01%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.5906	59.06%
Acute Oral Toxicity (c)	III	0.6463	64.63%
Estrogen receptor binding	-	0.8406	84.06%
Androgen receptor binding	-	0.8576	85.76%
Thyroid receptor binding	-	0.8269	82.69%
Glucocorticoid receptor binding	-	0.7726	77.26%
Aromatase binding	-	0.8884	88.84%
PPAR gamma	-	0.7890	78.90%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9636	96.36%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.78%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	92.58%	94.73%
CHEMBL2581	P07339	Cathepsin D	92.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.43%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.10%	96.09%
CHEMBL4208	P20618	Proteasome component C5	80.42%	90.00%

Plants that contains it

• Sibiraea angustata

Cross-Links

• PubChem: 163055837
• LOTUS: LTS0202816
• wikiData: Q105133525