(6-Acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate
| Internal ID | d938400c-686d-48d2-8cf1-09ea2d0d8806 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | (6-acetyloxy-5-benzoyloxycyclohexa-1,3-dien-1-yl)methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20O6/c1-16(24)28-21-19(15-27-22(25)17-9-4-2-5-10-17)13-8-14-20(21)29-23(26)18-11-6-3-7-12-18/h2-14,20-21H,15H2,1H3 |
| InChI Key | ZBHLLVTXWGMEMT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20O6 |
| Molecular Weight | 392.40 g/mol |
| Exact Mass | 392.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.5625 | 56.25% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9123 | 91.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8995 | 89.95% |
| OATP1B3 inhibitior | + | 0.9573 | 95.73% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8361 | 83.61% |
| P-glycoprotein inhibitior | + | 0.7565 | 75.65% |
| P-glycoprotein substrate | - | 0.7743 | 77.43% |
| CYP3A4 substrate | + | 0.5316 | 53.16% |
| CYP2C9 substrate | - | 0.7597 | 75.97% |
| CYP2D6 substrate | - | 0.8771 | 87.71% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | + | 0.7846 | 78.46% |
| CYP2C19 inhibition | + | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.8024 | 80.24% |
| CYP1A2 inhibition | + | 0.7430 | 74.30% |
| CYP2C8 inhibition | + | 0.7157 | 71.57% |
| CYP inhibitory promiscuity | + | 0.8061 | 80.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7304 | 73.04% |
| Carcinogenicity (trinary) | Non-required | 0.6466 | 64.66% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.7928 | 79.28% |
| Skin irritation | - | 0.8251 | 82.51% |
| Skin corrosion | - | 0.9842 | 98.42% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7806 | 78.06% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.5760 | 57.60% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6033 | 60.33% |
| Acute Oral Toxicity (c) | III | 0.5904 | 59.04% |
| Estrogen receptor binding | + | 0.7775 | 77.75% |
| Androgen receptor binding | - | 0.5946 | 59.46% |
| Thyroid receptor binding | - | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7010 | 70.10% |
| PPAR gamma | - | 0.7009 | 70.09% |
| Honey bee toxicity | - | 0.8602 | 86.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6255 | 62.55% |
| Fish aquatic toxicity | + | 0.9960 | 99.60% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.23% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.87% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.60% | 99.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.97% | 94.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.14% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.01% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162917719 |
| LOTUS | LTS0131206 |
| wikiData | Q105370598 |