Styrolide A

Details

• Internal ID: f5c51af8-3115-4bab-87c1-8766acc5137a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (2R)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2-methyl-2H-furan-5-one
• InChI: InChI=1S/C13H12O3/c1-9-8-11(13(15)16-9)5-2-10-3-6-12(14)7-4-10/h2-9,14H,1H3/b5-2+/t9-/m1/s1
• InChI Key: HWHLENXKTHBBOW-OSOUNJMWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.28
• 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	+	0.9974	99.74%
Caco-2	+	0.9361	93.61%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8146	81.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7923	79.23%
OATP1B3 inhibitior	+	0.9627	96.27%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8847	88.47%
P-glycoprotein inhibitior	-	0.9598	95.98%
P-glycoprotein substrate	-	0.9460	94.60%
CYP3A4 substrate	-	0.5191	51.91%
CYP2C9 substrate	+	0.5818	58.18%
CYP2D6 substrate	-	0.8704	87.04%
CYP3A4 inhibition	-	0.8426	84.26%
CYP2C9 inhibition	-	0.8057	80.57%
CYP2C19 inhibition	-	0.6534	65.34%
CYP2D6 inhibition	-	0.9619	96.19%
CYP1A2 inhibition	+	0.5482	54.82%
CYP2C8 inhibition	-	0.7652	76.52%
CYP inhibitory promiscuity	+	0.6584	65.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8155	81.55%
Carcinogenicity (trinary)	Danger	0.3637	36.37%
Eye corrosion	-	0.7567	75.67%
Eye irritation	+	0.9447	94.47%
Skin irritation	+	0.7342	73.42%
Skin corrosion	-	0.8388	83.88%
Ames mutagenesis	-	0.6554	65.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6130	61.30%
Micronuclear	+	0.7140	71.40%
Hepatotoxicity	+	0.6438	64.38%
skin sensitisation	+	0.5919	59.19%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6522	65.22%
Acute Oral Toxicity (c)	III	0.7129	71.29%
Estrogen receptor binding	+	0.5784	57.84%
Androgen receptor binding	+	0.5555	55.55%
Thyroid receptor binding	-	0.5450	54.50%
Glucocorticoid receptor binding	+	0.5571	55.71%
Aromatase binding	+	0.7775	77.75%
PPAR gamma	-	0.6528	65.28%
Honey bee toxicity	-	0.8916	89.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9646	96.46%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.58%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.46%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.73%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	85.90%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	85.68%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.03%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.23%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684636
• LOTUS: LTS0120026
• wikiData: Q105034655