7-(2-Phenylethenyl)-2,6-dioxabicyclo[3.3.1] nonan-3-one

Details

• Internal ID: cd59d3ee-a4d6-4a9f-9592-f41049abeabe
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 7-(2-phenylethenyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
• SMILES (Canonical): C1C2CC(OC1CC(=O)O2)C=CC3=CC=CC=C3
• SMILES (Isomeric): C1C2CC(OC1CC(=O)O2)C=CC3=CC=CC=C3
• InChI: InChI=1S/C15H16O3/c16-15-10-14-9-13(18-15)8-12(17-14)7-6-11-4-2-1-3-5-11/h1-7,12-14H,8-10H2
• InChI Key: YFBYLKAKTMYKNB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9966	99.66%
Caco-2	+	0.8538	85.38%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.4301	43.01%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9038	90.38%
OATP1B3 inhibitior	+	0.9816	98.16%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6521	65.21%
P-glycoprotein inhibitior	-	0.9113	91.13%
P-glycoprotein substrate	-	0.9351	93.51%
CYP3A4 substrate	-	0.5760	57.60%
CYP2C9 substrate	+	0.6048	60.48%
CYP2D6 substrate	-	0.8259	82.59%
CYP3A4 inhibition	-	0.7748	77.48%
CYP2C9 inhibition	-	0.8409	84.09%
CYP2C19 inhibition	+	0.5271	52.71%
CYP2D6 inhibition	-	0.8830	88.30%
CYP1A2 inhibition	-	0.6125	61.25%
CYP2C8 inhibition	-	0.6220	62.20%
CYP inhibitory promiscuity	-	0.7956	79.56%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.5597	55.97%
Eye corrosion	-	0.7989	79.89%
Eye irritation	+	0.5969	59.69%
Skin irritation	+	0.6042	60.42%
Skin corrosion	-	0.9671	96.71%
Ames mutagenesis	-	0.7900	79.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6756	67.56%
Micronuclear	+	0.5201	52.01%
Hepatotoxicity	+	0.7533	75.33%
skin sensitisation	-	0.5575	55.75%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.6878	68.78%
Acute Oral Toxicity (c)	III	0.3699	36.99%
Estrogen receptor binding	-	0.4928	49.28%
Androgen receptor binding	-	0.5121	51.21%
Thyroid receptor binding	-	0.7873	78.73%
Glucocorticoid receptor binding	-	0.6766	67.66%
Aromatase binding	+	0.5464	54.64%
PPAR gamma	-	0.6523	65.23%
Honey bee toxicity	-	0.8127	81.27%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.7400	74.00%
Fish aquatic toxicity	+	0.8125	81.25%

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	96.39%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.54%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.19%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.55%	93.99%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.52%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.52%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.47%	94.73%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.09%	94.62%

Plants that contains it

• Cryptocarya wyliei

Cross-Links

• PubChem: 129684414
• LOTUS: LTS0236696
• wikiData: Q105347502