6-[2-(4-Hydroxyphenyl)ethenyl]pyran-2-one

Details

• Internal ID: 43facac8-8ff6-4406-8893-f1e99655e396
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-[2-(4-hydroxyphenyl)ethenyl]pyran-2-one
• SMILES (Canonical): C1=CC(=O)OC(=C1)C=CC2=CC=C(C=C2)O
• SMILES (Isomeric): C1=CC(=O)OC(=C1)C=CC2=CC=C(C=C2)O
• InChI: InChI=1S/C13H10O3/c14-11-7-4-10(5-8-11)6-9-12-2-1-3-13(15)16-12/h1-9,14H
• InChI Key: SUVYKTXPVLVTOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₃
• Molecular Weight: 214.22 g/mol
• Exact Mass: 214.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.5909	59.09%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7295	72.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8871	88.71%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7587	75.87%
P-glycoprotein inhibitior	-	0.9405	94.05%
P-glycoprotein substrate	-	0.9643	96.43%
CYP3A4 substrate	-	0.6369	63.69%
CYP2C9 substrate	-	0.6050	60.50%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.8003	80.03%
CYP2C9 inhibition	-	0.7727	77.27%
CYP2C19 inhibition	-	0.6276	62.76%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8014	80.14%
CYP2C8 inhibition	-	0.6558	65.58%
CYP inhibitory promiscuity	-	0.7212	72.12%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8041	80.41%
Carcinogenicity (trinary)	Non-required	0.4878	48.78%
Eye corrosion	-	0.9394	93.94%
Eye irritation	+	0.9588	95.88%
Skin irritation	+	0.7463	74.63%
Skin corrosion	-	0.9745	97.45%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8899	88.99%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6406	64.06%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.5611	56.11%
Acute Oral Toxicity (c)	III	0.4157	41.57%
Estrogen receptor binding	+	0.9217	92.17%
Androgen receptor binding	+	0.6596	65.96%
Thyroid receptor binding	-	0.5224	52.24%
Glucocorticoid receptor binding	+	0.8089	80.89%
Aromatase binding	+	0.9130	91.30%
PPAR gamma	+	0.8070	80.70%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9426	94.26%

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	96.27%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL3194	P02766	Transthyretin	91.63%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.67%	89.00%
CHEMBL3959	P16083	Quinone reductase 2	87.45%	89.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.14%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.78%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL242	Q92731	Estrogen receptor beta	81.87%	98.35%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.74%	96.00%
CHEMBL2039	P27338	Monoamine oxidase B	81.36%	92.51%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.12%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.98%	94.45%

Plants that contains it

• Aniba parviflora

Cross-Links

• PubChem: 162874732
• LOTUS: LTS0259972
• wikiData: Q105261535