3-(3-oxobutyl)-4-prop-1-enyl-2H-furan-5-one

Details

• Internal ID: 4c47adb4-6cbe-43e8-a672-33d18c59ad7f
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-(3-oxobutyl)-4-prop-1-enyl-2H-furan-5-one
• SMILES (Canonical): CC=CC1=C(COC1=O)CCC(=O)C
• SMILES (Isomeric): CC=CC1=C(COC1=O)CCC(=O)C
• InChI: InChI=1S/C11H14O3/c1-3-4-10-9(6-5-8(2)12)7-14-11(10)13/h3-4H,5-7H2,1-2H3
• InChI Key: CYBXGUDOSRPABU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₃
• Molecular Weight: 194.23 g/mol
• Exact Mass: 194.094294304 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.79
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.6479	64.79%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8215	82.15%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.9576	95.76%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.9222	92.22%
P-glycoprotein inhibitior	-	0.9801	98.01%
P-glycoprotein substrate	-	0.8508	85.08%
CYP3A4 substrate	-	0.5773	57.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.8680	86.80%
CYP2C9 inhibition	-	0.8934	89.34%
CYP2C19 inhibition	-	0.8477	84.77%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	+	0.5242	52.42%
CYP2C8 inhibition	-	0.9470	94.70%
CYP inhibitory promiscuity	-	0.8064	80.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9328	93.28%
Carcinogenicity (trinary)	Non-required	0.6468	64.68%
Eye corrosion	-	0.8674	86.74%
Eye irritation	+	0.7957	79.57%
Skin irritation	+	0.5116	51.16%
Skin corrosion	-	0.8918	89.18%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5340	53.40%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.8431	84.31%
skin sensitisation	-	0.7252	72.52%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5948	59.48%
Acute Oral Toxicity (c)	III	0.7152	71.52%
Estrogen receptor binding	-	0.9156	91.56%
Androgen receptor binding	-	0.8317	83.17%
Thyroid receptor binding	-	0.8471	84.71%
Glucocorticoid receptor binding	-	0.8431	84.31%
Aromatase binding	-	0.7930	79.30%
PPAR gamma	-	0.7726	77.26%
Honey bee toxicity	-	0.9070	90.70%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9599	95.99%

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	95.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.06%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.69%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.43%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.82%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.20%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.57%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL2039	P27338	Monoamine oxidase B	80.94%	92.51%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163063743
• LOTUS: LTS0029575
• wikiData: Q103818162