[6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
| Internal ID | 75c37a91-0175-4705-979a-95a4a85d75a2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [6-[3-benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O13/c27-11-16-18(30)22(37-24(34)15-9-5-2-6-10-15)26(13-29,38-16)39-25-20(32)19(31)21(17(12-28)35-25)36-23(33)14-7-3-1-4-8-14/h1-10,16-22,25,27-32H,11-13H2 |
| InChI Key | BGZXEUWUJYFRMD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O13 |
| Molecular Weight | 550.50 g/mol |
| Exact Mass | 550.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -1.67 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/4a979c60-85eb-11ee-b0cb-53ccc2d2d158.jpg "2D Structure of [6-[3-Benzoyloxy-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9404 | 94.04% |
| Caco-2 | - | 0.8816 | 88.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8067 | 80.67% |
| OATP2B1 inhibitior | - | 0.8455 | 84.55% |
| OATP1B1 inhibitior | + | 0.8951 | 89.51% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7392 | 73.92% |
| P-glycoprotein inhibitior | - | 0.4796 | 47.96% |
| P-glycoprotein substrate | - | 0.8819 | 88.19% |
| CYP3A4 substrate | + | 0.5628 | 56.28% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8570 | 85.70% |
| CYP3A4 inhibition | - | 0.8939 | 89.39% |
| CYP2C9 inhibition | - | 0.8977 | 89.77% |
| CYP2C19 inhibition | - | 0.8540 | 85.40% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | + | 0.4943 | 49.43% |
| CYP inhibitory promiscuity | - | 0.8913 | 89.13% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6785 | 67.85% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9100 | 91.00% |
| Skin irritation | - | 0.8808 | 88.08% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3873 | 38.73% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6819 | 68.19% |
| skin sensitisation | - | 0.9167 | 91.67% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6575 | 65.75% |
| Acute Oral Toxicity (c) | III | 0.4940 | 49.40% |
| Estrogen receptor binding | + | 0.7990 | 79.90% |
| Androgen receptor binding | + | 0.5547 | 55.47% |
| Thyroid receptor binding | + | 0.5173 | 51.73% |
| Glucocorticoid receptor binding | - | 0.4797 | 47.97% |
| Aromatase binding | + | 0.7009 | 70.09% |
| PPAR gamma | + | 0.6464 | 64.64% |
| Honey bee toxicity | - | 0.7656 | 76.56% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8209 | 82.09% |
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 | 93.84% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.72% | 90.17% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.57% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.51% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.37% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.23% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.92% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.68% | 95.83% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.62% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.93% | 94.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.90% | 97.50% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.43% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.37% | 99.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.31% | 94.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163001285 |
| LOTUS | LTS0019118 |
| wikiData | Q104935833 |