(2R,3R)-14-diacetyl-1,2,3,4-butanetetraol-2,3-diorsellinate
| Internal ID | 18e4591b-6167-4ac1-a82f-5c49e7fe4247 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R)-1,4-diacetyloxy-3-(2,4-dihydroxy-6-methylbenzoyl)oxybutan-2-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1C(=O)OC(COC(=O)C)C(COC(=O)C)OC(=O)C2=C(C=C(C=C2C)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1C(=O)O[C@H](COC(=O)C)[C@@H](COC(=O)C)OC(=O)C2=C(C=C(C=C2C)O)O)O)O |
| InChI | InChI=1S/C24H26O12/c1-11-5-15(27)7-17(29)21(11)23(31)35-19(9-33-13(3)25)20(10-34-14(4)26)36-24(32)22-12(2)6-16(28)8-18(22)30/h5-8,19-20,27-30H,9-10H2,1-4H3/t19-,20-/m1/s1 |
| InChI Key | JBIJLGLFEPSXNS-WOJBJXKFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H26O12 |
| Molecular Weight | 506.50 g/mol |
| Exact Mass | 506.14242626 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.00 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9246 | 92.46% |
| Caco-2 | - | 0.6517 | 65.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8761 | 87.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9327 | 93.27% |
| OATP1B3 inhibitior | - | 0.2915 | 29.15% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6247 | 62.47% |
| P-glycoprotein inhibitior | + | 0.7362 | 73.62% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8861 | 88.61% |
| CYP3A4 inhibition | - | 0.7644 | 76.44% |
| CYP2C9 inhibition | - | 0.5326 | 53.26% |
| CYP2C19 inhibition | - | 0.6680 | 66.80% |
| CYP2D6 inhibition | - | 0.8345 | 83.45% |
| CYP1A2 inhibition | - | 0.6279 | 62.79% |
| CYP2C8 inhibition | - | 0.6947 | 69.47% |
| CYP inhibitory promiscuity | - | 0.7265 | 72.65% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8054 | 80.54% |
| Carcinogenicity (trinary) | Non-required | 0.7158 | 71.58% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7577 | 75.77% |
| Skin irritation | - | 0.9057 | 90.57% |
| Skin corrosion | - | 0.9739 | 97.39% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8492 | 84.92% |
| Micronuclear | - | 0.5725 | 57.25% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7895 | 78.95% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4797 | 47.97% |
| Acute Oral Toxicity (c) | III | 0.7365 | 73.65% |
| Estrogen receptor binding | + | 0.8351 | 83.51% |
| Androgen receptor binding | + | 0.6814 | 68.14% |
| Thyroid receptor binding | + | 0.5321 | 53.21% |
| Glucocorticoid receptor binding | + | 0.6824 | 68.24% |
| Aromatase binding | - | 0.5714 | 57.14% |
| PPAR gamma | + | 0.6147 | 61.47% |
| Honey bee toxicity | - | 0.8308 | 83.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 94.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.95% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.88% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.48% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.98% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.00% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.96% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.45% | 96.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.56% | 96.12% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.33% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.00% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139591332 |
| LOTUS | LTS0131693 |
| wikiData | Q105124363 |