2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-4-one

Details

• Internal ID: 7970792f-fc85-4b8e-9cf1-d4d2a073c5e4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]pyran-4-one
• InChI: InChI=1S/C13H10O4/c14-10-4-1-9(2-5-10)3-6-12-7-11(15)8-13(16)17-12/h1-8,14,16H/b6-3+
• InChI Key: OZMWXKKMZNHMBC-ZZXKWVIFSA-N
• Popularity: 0 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: 1.90
• 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	+	0.7263	72.63%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7244	72.44%
OATP2B1 inhibitior	-	0.7115	71.15%
OATP1B1 inhibitior	+	0.8838	88.38%
OATP1B3 inhibitior	+	0.9659	96.59%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7329	73.29%
P-glycoprotein inhibitior	-	0.9220	92.20%
P-glycoprotein substrate	-	0.9720	97.20%
CYP3A4 substrate	-	0.6091	60.91%
CYP2C9 substrate	-	0.6066	60.66%
CYP2D6 substrate	-	0.8479	84.79%
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	-	0.5616	56.16%
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	+	0.9539	95.39%
Skin irritation	+	0.5718	57.18%
Skin corrosion	-	0.9772	97.72%
Ames mutagenesis	-	0.6654	66.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8775	87.75%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	+	0.6366	63.66%
skin sensitisation	-	0.7321	73.21%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4535	45.35%
Acute Oral Toxicity (c)	III	0.5266	52.66%
Estrogen receptor binding	+	0.8992	89.92%
Androgen receptor binding	+	0.8203	82.03%
Thyroid receptor binding	-	0.5130	51.30%
Glucocorticoid receptor binding	+	0.8369	83.69%
Aromatase binding	+	0.9341	93.41%
PPAR gamma	+	0.8710	87.10%
Honey bee toxicity	-	0.9105	91.05%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
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	98.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.76%	86.33%
CHEMBL3194	P02766	Transthyretin	91.76%	90.71%
CHEMBL2039	P27338	Monoamine oxidase B	90.64%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.00%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.18%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	82.79%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.87%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.23%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.57%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5282062
• LOTUS: LTS0144068
• wikiData: Q105203934