(4-acetyloxy-5-oxo-4H-oxepin-3-yl)methyl benzoate

Details

• Internal ID: b87cbfb1-0bd5-48d3-93b7-20db76a9ec94
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (4-acetyloxy-5-oxo-4H-oxepin-3-yl)methyl benzoate
• SMILES (Canonical): CC(=O)OC1C(=O)C=COC=C1COC(=O)C2=CC=CC=C2
• SMILES (Isomeric): CC(=O)OC1C(=O)C=COC=C1COC(=O)C2=CC=CC=C2
• InChI: InChI=1S/C16H14O6/c1-11(17)22-15-13(9-20-8-7-14(15)18)10-21-16(19)12-5-3-2-4-6-12/h2-9,15H,10H2,1H3
• InChI Key: WSNISKVPPPGLFK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₆
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.07903816 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9790	97.90%
Caco-2	-	0.5768	57.68%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8210	82.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9595	95.95%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6035	60.35%
P-glycoprotein inhibitior	-	0.6667	66.67%
P-glycoprotein substrate	-	0.8501	85.01%
CYP3A4 substrate	+	0.5596	55.96%
CYP2C9 substrate	-	0.7699	76.99%
CYP2D6 substrate	-	0.8829	88.29%
CYP3A4 inhibition	-	0.9395	93.95%
CYP2C9 inhibition	-	0.6754	67.54%
CYP2C19 inhibition	-	0.5482	54.82%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	-	0.5185	51.85%
CYP2C8 inhibition	+	0.5791	57.91%
CYP inhibitory promiscuity	+	0.5548	55.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7489	74.89%
Carcinogenicity (trinary)	Non-required	0.6230	62.30%
Eye corrosion	-	0.9248	92.48%
Eye irritation	-	0.5000	50.00%
Skin irritation	-	0.6440	64.40%
Skin corrosion	-	0.9498	94.98%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4891	48.91%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.5747	57.47%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.6106	61.06%
Estrogen receptor binding	+	0.8505	85.05%
Androgen receptor binding	-	0.5150	51.50%
Thyroid receptor binding	-	0.7578	75.78%
Glucocorticoid receptor binding	-	0.8252	82.52%
Aromatase binding	-	0.6153	61.53%
PPAR gamma	-	0.7934	79.34%
Honey bee toxicity	-	0.9290	92.90%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9642	96.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.90%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.37%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.59%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.75%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.36%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.32%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.74%	85.14%

Plants that contains it

• Uvaria grandiflora

Cross-Links

• PubChem: 72988482
• LOTUS: LTS0014086
• wikiData: Q105311980