Hydroxypestalopyrone

Details

• Internal ID: 21609fe2-934a-41f7-90ef-957a07db36ec
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E)-4-hydroxybut-2-en-2-yl]-4-methoxypyran-2-one
• InChI: InChI=1S/C10H12O4/c1-7(3-4-11)9-5-8(13-2)6-10(12)14-9/h3,5-6,11H,4H2,1-2H3/b7-3+
• InChI Key: RZFRDPQVYPLNIF-XVNBXDOJSA-N
• Popularity: 2 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): 55.80 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.04
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL506662

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9768	97.68%
Caco-2	+	0.7998	79.98%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7872	78.72%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9223	92.23%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6710	67.10%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.9357	93.57%
CYP3A4 substrate	-	0.6290	62.90%
CYP2C9 substrate	-	0.6491	64.91%
CYP2D6 substrate	-	0.8534	85.34%
CYP3A4 inhibition	-	0.7239	72.39%
CYP2C9 inhibition	-	0.9085	90.85%
CYP2C19 inhibition	-	0.5195	51.95%
CYP2D6 inhibition	-	0.9120	91.20%
CYP1A2 inhibition	-	0.5591	55.91%
CYP2C8 inhibition	-	0.8886	88.86%
CYP inhibitory promiscuity	-	0.5655	56.55%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.8398	83.98%
Carcinogenicity (trinary)	Non-required	0.7491	74.91%
Eye corrosion	-	0.9538	95.38%
Eye irritation	+	0.8643	86.43%
Skin irritation	-	0.6311	63.11%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7327	73.27%
Micronuclear	-	0.6326	63.26%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7427	74.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7077	70.77%
Acute Oral Toxicity (c)	III	0.6136	61.36%
Estrogen receptor binding	-	0.6388	63.88%
Androgen receptor binding	+	0.6865	68.65%
Thyroid receptor binding	-	0.7471	74.71%
Glucocorticoid receptor binding	+	0.5873	58.73%
Aromatase binding	-	0.7110	71.10%
PPAR gamma	+	0.6172	61.72%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.7938	79.38%

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	97.28%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.13%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.58%	95.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.37%	85.14%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.68%	89.34%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.61%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.58%	90.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.37%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44587537
• LOTUS: LTS0175761
• wikiData: Q77369863