Bifuhalol hexaacetate
| Internal ID | e38498d4-c170-4c9e-bdd9-c29331a9127b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives |
| IUPAC Name | [3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H22O13/c1-11(25)31-17-7-21(34-14(4)28)24(22(8-17)35-15(5)29)37-18-9-19(32-12(2)26)23(36-16(6)30)20(10-18)33-13(3)27/h7-10H,1-6H3 |
| InChI Key | QUJHNDWFXKUMFV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H22O13 |
| Molecular Weight | 518.40 g/mol |
| Exact Mass | 518.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 167.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 56318-98-0 |
| HKT4IO9OKL |
| UNII-HKT4IO9OKL |
| NSC 235166 |
| NSC-235166 |
| DTXSID80204862 |
| [3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenyl] acetate |
| 1,2,3-Benzenetriol, 5-(2,4,6-tris(acetyloxy)phenoxy)-, triacetate |
| 1,2,3-BENZENETRIOL, 5-(2,4,6-TRIS(ACETYLOXY)PHENOXY)-, 1,2,3-TRIACETATE |
| (3,5-diacetyloxy-4-(3,4,5-triacetyloxyphenoxy)phenyl) acetate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9897 | 98.97% |
| Caco-2 | - | 0.6318 | 63.18% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8827 | 88.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9440 | 94.40% |
| OATP1B3 inhibitior | + | 0.9094 | 90.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.8593 | 85.93% |
| P-glycoprotein substrate | - | 0.9703 | 97.03% |
| CYP3A4 substrate | - | 0.6400 | 64.00% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8564 | 85.64% |
| CYP3A4 inhibition | - | 0.8264 | 82.64% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.7550 | 75.50% |
| CYP2D6 inhibition | - | 0.9590 | 95.90% |
| CYP1A2 inhibition | + | 0.8814 | 88.14% |
| CYP2C8 inhibition | - | 0.7969 | 79.69% |
| CYP inhibitory promiscuity | - | 0.5757 | 57.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7297 | 72.97% |
| Carcinogenicity (trinary) | Non-required | 0.5971 | 59.71% |
| Eye corrosion | - | 0.9699 | 96.99% |
| Eye irritation | - | 0.7159 | 71.59% |
| Skin irritation | - | 0.8724 | 87.24% |
| Skin corrosion | - | 0.9814 | 98.14% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7638 | 76.38% |
| Micronuclear | + | 0.5807 | 58.07% |
| Hepatotoxicity | + | 0.6785 | 67.85% |
| skin sensitisation | - | 0.8985 | 89.85% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.5386 | 53.86% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7163 | 71.63% |
| Acute Oral Toxicity (c) | III | 0.7509 | 75.09% |
| Estrogen receptor binding | + | 0.8738 | 87.38% |
| Androgen receptor binding | + | 0.5276 | 52.76% |
| Thyroid receptor binding | + | 0.5443 | 54.43% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | - | 0.5739 | 57.39% |
| PPAR gamma | + | 0.6427 | 64.27% |
| Honey bee toxicity | - | 0.6885 | 68.85% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5949 | 59.49% |
| Fish aquatic toxicity | + | 0.9955 | 99.55% |
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 | 91.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.24% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.59% | 95.56% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.17% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.68% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.94% | 94.00% |
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 | 185849 |
| LOTUS | LTS0083593 |
| wikiData | Q83078332 |