(5,6-Diacetyloxycyclohexa-1,3-dien-1-yl)methyl benzoate

Details

• Internal ID: bcbcc821-2d06-4320-aa1c-e2beef82657a
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (5,6-diacetyloxycyclohexa-1,3-dien-1-yl)methyl benzoate
• InChI: InChI=1S/C18H18O6/c1-12(19)23-16-10-6-9-15(17(16)24-13(2)20)11-22-18(21)14-7-4-3-5-8-14/h3-10,16-17H,11H2,1-2H3
• InChI Key: QKUQVZOCGPQPCS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.20
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9905	99.05%
Caco-2	-	0.5150	51.50%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.9097	90.97%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9024	90.24%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6505	65.05%
P-glycoprotein inhibitior	-	0.4766	47.66%
P-glycoprotein substrate	-	0.8064	80.64%
CYP3A4 substrate	+	0.5062	50.62%
CYP2C9 substrate	-	0.7597	75.97%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.7840	78.40%
CYP2C9 inhibition	+	0.7272	72.72%
CYP2C19 inhibition	+	0.7367	73.67%
CYP2D6 inhibition	-	0.7508	75.08%
CYP1A2 inhibition	+	0.7657	76.57%
CYP2C8 inhibition	+	0.6961	69.61%
CYP inhibitory promiscuity	+	0.8193	81.93%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7122	71.22%
Carcinogenicity (trinary)	Non-required	0.6911	69.11%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8459	84.59%
Skin irritation	-	0.7791	77.91%
Skin corrosion	-	0.9877	98.77%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5624	56.24%
Micronuclear	+	0.5633	56.33%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	+	0.5514	55.14%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.5367	53.67%
Acute Oral Toxicity (c)	III	0.5397	53.97%
Estrogen receptor binding	+	0.7782	77.82%
Androgen receptor binding	-	0.6528	65.28%
Thyroid receptor binding	-	0.7260	72.60%
Glucocorticoid receptor binding	-	0.6540	65.40%
Aromatase binding	-	0.6577	65.77%
PPAR gamma	-	0.8280	82.80%
Honey bee toxicity	-	0.8607	86.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9926	99.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.58%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.90%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.65%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.74%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.96%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	80.68%	94.73%

Plants that contains it

• Piper kadsura

Cross-Links

• PubChem: 12597466
• LOTUS: LTS0118687
• wikiData: Q105223341