[2-(hydroxymethyl)-10-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
| Internal ID | 22b5a072-263c-45b5-be9e-5bcbe74af75f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [2-(hydroxymethyl)-10-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | CC1C2C(C=CO1)C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O |
| SMILES (Isomeric) | CC1C2C(C=CO1)C(C3C2(O3)CO)OC(=O)C4=CC(=C(C=C4)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O |
| InChI | InChI=1S/C18H20O7.C6H12O6/c1-9-14-11(5-6-23-9)15(16-18(14,8-19)25-16)24-17(21)10-3-4-12(20)13(7-10)22-2;7-1-2-3(8)4(9)5(10)6(11)12-2/h3-7,9,11,14-16,19-20H,8H2,1-2H3;2-11H,1H2 |
| InChI Key | BVGTVSRXHVCGSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H32O13 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.99 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [2-(hydroxymethyl)-10-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/07/2f417d30-26f9-11ee-ab71-f1fd83ea6646.jpg "2D Structure of [2-(hydroxymethyl)-10-methyl-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate;6-(hydroxymethyl)oxane-2,3,4,5-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5923 | 59.23% |
| Caco-2 | - | 0.8423 | 84.23% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5579 | 55.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7633 | 76.33% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8879 | 88.79% |
| P-glycoprotein inhibitior | - | 0.7511 | 75.11% |
| P-glycoprotein substrate | - | 0.5351 | 53.51% |
| CYP3A4 substrate | + | 0.6590 | 65.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8480 | 84.80% |
| CYP3A4 inhibition | - | 0.8612 | 86.12% |
| CYP2C9 inhibition | - | 0.8597 | 85.97% |
| CYP2C19 inhibition | - | 0.7601 | 76.01% |
| CYP2D6 inhibition | - | 0.8948 | 89.48% |
| CYP1A2 inhibition | - | 0.8193 | 81.93% |
| CYP2C8 inhibition | + | 0.6532 | 65.32% |
| CYP inhibitory promiscuity | - | 0.6966 | 69.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5962 | 59.62% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5963 | 59.63% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | - | 0.6573 | 65.73% |
| skin sensitisation | - | 0.7974 | 79.74% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7619 | 76.19% |
| Acute Oral Toxicity (c) | III | 0.4997 | 49.97% |
| Estrogen receptor binding | + | 0.6574 | 65.74% |
| Androgen receptor binding | + | 0.5247 | 52.47% |
| Thyroid receptor binding | + | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | - | 0.5702 | 57.02% |
| PPAR gamma | - | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.7892 | 78.92% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.7491 | 74.91% |
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 | 99.14% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.52% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.97% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.94% | 92.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.32% | 99.17% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.83% | 96.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.64% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.83% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.41% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.73% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 85.81% | 90.71% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.72% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.65% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.44% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.85% | 96.90% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.61% | 91.07% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.47% | 96.95% |
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compound!
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