4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one

Details

• Internal ID: b047765c-c1d2-49bf-9301-df74bed1b6dc
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 4-[(2S)-2-hydroxypropyl]-3-(5-oxohexa-1,3-dienyl)-2H-furan-5-one
• InChI: InChI=1S/C13H16O4/c1-9(14)5-3-4-6-11-8-17-13(16)12(11)7-10(2)15/h3-6,10,15H,7-8H2,1-2H3/t10-/m0/s1
• InChI Key: NEDUMFXXQFPLPQ-JTQLQIEISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.31
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9814	98.14%
Caco-2	+	0.5782	57.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8310	83.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9621	96.21%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6764	67.64%
P-glycoprotein inhibitior	-	0.9783	97.83%
P-glycoprotein substrate	-	0.8476	84.76%
CYP3A4 substrate	-	0.5278	52.78%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8929	89.29%
CYP3A4 inhibition	-	0.9167	91.67%
CYP2C9 inhibition	-	0.8959	89.59%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.9274	92.74%
CYP1A2 inhibition	-	0.8490	84.90%
CYP2C8 inhibition	-	0.9591	95.91%
CYP inhibitory promiscuity	-	0.9441	94.41%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8751	87.51%
Carcinogenicity (trinary)	Non-required	0.6751	67.51%
Eye corrosion	-	0.9458	94.58%
Eye irritation	-	0.9390	93.90%
Skin irritation	-	0.6272	62.72%
Skin corrosion	-	0.9284	92.84%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4134	41.34%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7508	75.08%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6350	63.50%
Acute Oral Toxicity (c)	III	0.6621	66.21%
Estrogen receptor binding	-	0.7206	72.06%
Androgen receptor binding	-	0.6967	69.67%
Thyroid receptor binding	-	0.7961	79.61%
Glucocorticoid receptor binding	-	0.5669	56.69%
Aromatase binding	-	0.7517	75.17%
PPAR gamma	-	0.5186	51.86%
Honey bee toxicity	-	0.9421	94.21%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.8400	84.00%
Fish aquatic toxicity	+	0.9544	95.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.34%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.38%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.33%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.18%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.23%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.76%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	82.41%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.19%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682479
• LOTUS: LTS0212677
• wikiData: Q105177841