1,2,4,6-Tetraacetoxybenzene
| Internal ID | d4e4192a-aa6f-48e4-82ac-ed93b0f79af2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | (3,4,5-triacetyloxyphenyl) acetate |
| SMILES (Canonical) | CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C14H14O8/c1-7(15)19-11-5-12(20-8(2)16)14(22-10(4)18)13(6-11)21-9(3)17/h5-6H,1-4H3 |
| InChI Key | ITTQHEDAARBBGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14O8 |
| Molecular Weight | 310.26 g/mol |
| Exact Mass | 310.06886740 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.6160 | 61.60% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8752 | 87.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9656 | 96.56% |
| OATP1B3 inhibitior | + | 0.9581 | 95.81% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5403 | 54.03% |
| P-glycoprotein inhibitior | - | 0.7845 | 78.45% |
| P-glycoprotein substrate | - | 0.9792 | 97.92% |
| CYP3A4 substrate | - | 0.6889 | 68.89% |
| CYP2C9 substrate | - | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.9168 | 91.68% |
| CYP2C9 inhibition | - | 0.9661 | 96.61% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9662 | 96.62% |
| CYP1A2 inhibition | + | 0.5433 | 54.33% |
| CYP2C8 inhibition | - | 0.9335 | 93.35% |
| CYP inhibitory promiscuity | - | 0.8556 | 85.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7097 | 70.97% |
| Carcinogenicity (trinary) | Non-required | 0.6491 | 64.91% |
| Eye corrosion | - | 0.6281 | 62.81% |
| Eye irritation | + | 0.8272 | 82.72% |
| Skin irritation | - | 0.7209 | 72.09% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5067 | 50.67% |
| Micronuclear | + | 0.5507 | 55.07% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8009 | 80.09% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6034 | 60.34% |
| Acute Oral Toxicity (c) | III | 0.6625 | 66.25% |
| Estrogen receptor binding | + | 0.5534 | 55.34% |
| Androgen receptor binding | - | 0.5941 | 59.41% |
| Thyroid receptor binding | - | 0.8265 | 82.65% |
| Glucocorticoid receptor binding | - | 0.6184 | 61.84% |
| Aromatase binding | - | 0.6185 | 61.85% |
| PPAR gamma | - | 0.5258 | 52.58% |
| Honey bee toxicity | - | 0.7996 | 79.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6649 | 66.49% |
| Fish aquatic toxicity | + | 0.9790 | 97.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.97% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.20% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.88% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.86% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.05% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 15689628 |
| LOTUS | LTS0035774 |
| wikiData | Q105120294 |