[(2S)-4-acetyloxy-7-oxo-2H-oxepin-2-yl]methyl benzoate

Details

• Internal ID: b6ca3d43-8be0-4680-8ced-774401414662
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(2S)-4-acetyloxy-7-oxo-2H-oxepin-2-yl]methyl benzoate
• InChI: InChI=1S/C16H14O6/c1-11(17)21-13-7-8-15(18)22-14(9-13)10-20-16(19)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3/t14-/m0/s1
• InChI Key: YQQVJWLMJNRFKQ-AWEZNQCLSA-N
• Popularity: 1 reference 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: 2.10
• 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	+	0.9814	98.14%
Caco-2	+	0.5530	55.30%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8274	82.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8802	88.02%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5926	59.26%
P-glycoprotein inhibitior	-	0.8229	82.29%
P-glycoprotein substrate	-	0.8471	84.71%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8877	88.77%
CYP3A4 inhibition	-	0.9126	91.26%
CYP2C9 inhibition	-	0.8036	80.36%
CYP2C19 inhibition	-	0.6389	63.89%
CYP2D6 inhibition	-	0.9332	93.32%
CYP1A2 inhibition	-	0.6478	64.78%
CYP2C8 inhibition	-	0.6207	62.07%
CYP inhibitory promiscuity	-	0.6004	60.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7689	76.89%
Carcinogenicity (trinary)	Non-required	0.5953	59.53%
Eye corrosion	-	0.8765	87.65%
Eye irritation	+	0.7924	79.24%
Skin irritation	-	0.6774	67.74%
Skin corrosion	-	0.9372	93.72%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.5308	53.08%
Hepatotoxicity	+	0.6158	61.58%
skin sensitisation	-	0.5792	57.92%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.6667	66.67%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	+	0.5073	50.73%
Acute Oral Toxicity (c)	III	0.4711	47.11%
Estrogen receptor binding	+	0.7652	76.52%
Androgen receptor binding	-	0.6463	64.63%
Thyroid receptor binding	-	0.7518	75.18%
Glucocorticoid receptor binding	-	0.8530	85.30%
Aromatase binding	-	0.6827	68.27%
PPAR gamma	-	0.8530	85.30%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8699	86.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.66%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.75%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.09%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	83.95%	94.73%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.58%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.84%	83.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.22%	91.11%

Plants that contains it

• Uvaria klaineana

Cross-Links

• PubChem: 139248519
• LOTUS: LTS0017193
• wikiData: Q105352535