Styrolide B

Details

• Internal ID: 3e0e2585-228a-474d-bed2-f0155f5182a1
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methylidenefuran-2-one
• InChI: InChI=1S/C13H10O3/c1-9-8-11(13(15)16-9)5-2-10-3-6-12(14)7-4-10/h2-8,14H,1H2/b5-2+
• InChI Key: MTVGWSOXFKXUBB-GORDUTHDSA-N
• Popularity: 2 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: 2.80
• Atomic LogP (AlogP): 2.40
• 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	+	0.9960	99.60%
Caco-2	+	0.8293	82.93%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7347	73.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8467	84.67%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7694	76.94%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9689	96.89%
CYP3A4 substrate	-	0.5767	57.67%
CYP2C9 substrate	+	0.5996	59.96%
CYP2D6 substrate	-	0.8304	83.04%
CYP3A4 inhibition	-	0.7322	73.22%
CYP2C9 inhibition	-	0.8892	88.92%
CYP2C19 inhibition	-	0.6958	69.58%
CYP2D6 inhibition	-	0.9520	95.20%
CYP1A2 inhibition	-	0.6797	67.97%
CYP2C8 inhibition	-	0.5737	57.37%
CYP inhibitory promiscuity	+	0.5263	52.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8344	83.44%
Carcinogenicity (trinary)	Non-required	0.4500	45.00%
Eye corrosion	-	0.6832	68.32%
Eye irritation	+	0.9764	97.64%
Skin irritation	+	0.7175	71.75%
Skin corrosion	-	0.8925	89.25%
Ames mutagenesis	-	0.6354	63.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7682	76.82%
Micronuclear	+	0.6640	66.40%
Hepatotoxicity	+	0.6137	61.37%
skin sensitisation	+	0.7085	70.85%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.6256	62.56%
Acute Oral Toxicity (c)	III	0.6515	65.15%
Estrogen receptor binding	+	0.6593	65.93%
Androgen receptor binding	+	0.6655	66.55%
Thyroid receptor binding	+	0.6397	63.97%
Glucocorticoid receptor binding	+	0.7846	78.46%
Aromatase binding	+	0.9223	92.23%
PPAR gamma	+	0.7157	71.57%
Honey bee toxicity	-	0.8574	85.74%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9832	98.32%

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	96.61%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.47%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.61%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.23%	98.95%
CHEMBL3194	P02766	Transthyretin	86.08%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.39%	91.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.05%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	83.34%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	82.51%	94.73%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.23%	93.99%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.25%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684637
• LOTUS: LTS0147535
• wikiData: Q105171893