T39Butenolide

Details

• Internal ID: bde318c8-6293-4972-bf20-a508c409ba4e
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-oxopropyl)-2H-furan-5-one
• InChI: InChI=1S/C13H16O3/c1-3-4-5-6-7-11-9-16-13(15)12(11)8-10(2)14/h3-6H,7-9H2,1-2H3/b4-3+,6-5+
• InChI Key: HEJVKIACUKWGNA-VNKDHWASSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.26 g/mol
• Exact Mass: 220.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 2.34
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• 3-((2E,4E)-hexa-2,4-dienyl)-4-(2-oxopropyl)-2H-furan-5-one
• 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-oxopropyl)-2H-furan-5-one
• RefChem:187075
• CHEMBL2251565
• SCHEMBL18270611
• CHEBI:202225
• 3-[(2E,4E)-hexa-2,4-dienyl]-4-(2-oxopropyl)-2H-uran-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9938	99.38%
Caco-2	+	0.8295	82.95%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8426	84.26%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.5597	55.97%
P-glycoprotein inhibitior	-	0.9554	95.54%
P-glycoprotein substrate	-	0.8820	88.20%
CYP3A4 substrate	-	0.5720	57.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8981	89.81%
CYP3A4 inhibition	-	0.9272	92.72%
CYP2C9 inhibition	-	0.8591	85.91%
CYP2C19 inhibition	-	0.8022	80.22%
CYP2D6 inhibition	-	0.9306	93.06%
CYP1A2 inhibition	-	0.7016	70.16%
CYP2C8 inhibition	-	0.9555	95.55%
CYP inhibitory promiscuity	-	0.7617	76.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8687	86.87%
Carcinogenicity (trinary)	Non-required	0.6197	61.97%
Eye corrosion	-	0.8430	84.30%
Eye irritation	-	0.8068	80.68%
Skin irritation	-	0.6392	63.92%
Skin corrosion	-	0.9117	91.17%
Ames mutagenesis	+	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7304	73.04%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.5924	59.24%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.6904	69.04%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	-	0.8635	86.35%
Androgen receptor binding	-	0.5195	51.95%
Thyroid receptor binding	-	0.8304	83.04%
Glucocorticoid receptor binding	-	0.7319	73.19%
Aromatase binding	-	0.7763	77.63%
PPAR gamma	-	0.6592	65.92%
Honey bee toxicity	-	0.9524	95.24%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9745	97.45%

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	92.73%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.85%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.79%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.69%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76322782
• LOTUS: LTS0055149
• wikiData: Q77370009