2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol
| Internal ID | 2996d272-eef8-4225-987b-7ba1cd0d65a7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2(CCC(O1)(CC2)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C |
| SMILES (Isomeric) | CC1(C2(CCC(O1)(CC2)C)OC3C(C(C(C(O3)COC4C(C(CO4)(CO)O)O)O)O)O)C |
| InChI | InChI=1S/C21H36O11/c1-18(2)21(6-4-19(3,32-18)5-7-21)31-16-14(25)13(24)12(23)11(30-16)8-28-17-15(26)20(27,9-22)10-29-17/h11-17,22-27H,4-10H2,1-3H3 |
| InChI Key | QTTZVGAKIISNTR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O11 |
| Molecular Weight | 464.50 g/mol |
| Exact Mass | 464.22576196 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -1.85 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/31133160-7ff0-11ee-89c1-25b4af347180.jpg "2D Structure of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-4-yl)oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6327 | 63.27% |
| Caco-2 | - | 0.7953 | 79.53% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6800 | 68.00% |
| OATP2B1 inhibitior | - | 0.7236 | 72.36% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9234 | 92.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | - | 0.6320 | 63.20% |
| P-glycoprotein substrate | - | 0.8058 | 80.58% |
| CYP3A4 substrate | + | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.9360 | 93.60% |
| CYP2C9 inhibition | - | 0.8870 | 88.70% |
| CYP2C19 inhibition | - | 0.9032 | 90.32% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.9356 | 93.56% |
| CYP2C8 inhibition | - | 0.6377 | 63.77% |
| CYP inhibitory promiscuity | - | 0.9704 | 97.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9904 | 99.04% |
| Eye irritation | - | 0.9427 | 94.27% |
| Skin irritation | - | 0.7154 | 71.54% |
| Skin corrosion | - | 0.9530 | 95.30% |
| Ames mutagenesis | + | 0.5172 | 51.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3929 | 39.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6476 | 64.76% |
| skin sensitisation | - | 0.9251 | 92.51% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4544 | 45.44% |
| Acute Oral Toxicity (c) | I | 0.6746 | 67.46% |
| Estrogen receptor binding | + | 0.7141 | 71.41% |
| Androgen receptor binding | + | 0.5385 | 53.85% |
| Thyroid receptor binding | + | 0.6273 | 62.73% |
| Glucocorticoid receptor binding | + | 0.6207 | 62.07% |
| Aromatase binding | + | 0.7875 | 78.75% |
| PPAR gamma | + | 0.6036 | 60.36% |
| Honey bee toxicity | - | 0.8488 | 84.88% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7150 | 71.50% |
| Fish aquatic toxicity | + | 0.7879 | 78.79% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.93% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.81% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.15% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.39% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.71% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.07% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.50% | 94.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.90% | 90.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.56% | 83.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.23% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.23% | 95.83% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.53% | 97.36% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.25% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.77% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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 | 75293959 |
| LOTUS | LTS0235530 |
| wikiData | Q105227930 |