4-Hydroxy-6[4-hydroxystyryl]2-pyrone

Details

• Internal ID: fed2bb65-9dfa-4f02-b113-713c0dc8bcbe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 4-hydroxy-6-[2-(4-hydroxyphenyl)ethenyl]pyran-2-one
• InChI: InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14-15H
• InChI Key: ORVQWHLMVLOZPX-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₄
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9643	96.43%
Caco-2	+	0.7215	72.15%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.7117	71.17%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7170	71.70%
P-glycoprotein inhibitior	-	0.9308	93.08%
P-glycoprotein substrate	-	0.9716	97.16%
CYP3A4 substrate	-	0.6348	63.48%
CYP2C9 substrate	-	0.5587	55.87%
CYP2D6 substrate	-	0.8727	87.27%
CYP3A4 inhibition	+	0.6105	61.05%
CYP2C9 inhibition	-	0.6084	60.84%
CYP2C19 inhibition	-	0.7081	70.81%
CYP2D6 inhibition	-	0.9605	96.05%
CYP1A2 inhibition	-	0.8374	83.74%
CYP2C8 inhibition	-	0.5702	57.02%
CYP inhibitory promiscuity	-	0.5377	53.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8441	84.41%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9717	97.17%
Eye irritation	+	0.9569	95.69%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	-	0.7454	74.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.9085	90.85%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6179	61.79%
skin sensitisation	-	0.7321	73.21%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.5718	57.18%
Acute Oral Toxicity (c)	III	0.5266	52.66%
Estrogen receptor binding	+	0.9248	92.48%
Androgen receptor binding	+	0.8589	85.89%
Thyroid receptor binding	+	0.5248	52.48%
Glucocorticoid receptor binding	+	0.8664	86.64%
Aromatase binding	+	0.9370	93.70%
PPAR gamma	+	0.8366	83.66%
Honey bee toxicity	-	0.9192	91.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9515	95.15%

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	98.41%	91.11%
CHEMBL3194	P02766	Transthyretin	95.88%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.43%	95.56%
CHEMBL242	Q92731	Estrogen receptor beta	91.75%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.60%	86.33%
CHEMBL2039	P27338	Monoamine oxidase B	89.38%	92.51%
CHEMBL3401	O75469	Pregnane X receptor	87.73%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.41%	89.00%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	85.11%	83.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.68%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.45%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.01%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.01%	90.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.42%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54680648
• LOTUS: LTS0151091
• wikiData: Q104193682