2-[(3,4,5-Trihydroxyoxolan-2-yl)methoxy]oxane-3,4,5-triol
| Internal ID | 94ad7e52-3daa-4613-b6da-ce2d8acdbafd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-[(3,4,5-trihydroxyoxolan-2-yl)methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H18O9/c11-3-1-17-10(8(15)5(3)12)18-2-4-6(13)7(14)9(16)19-4/h3-16H,1-2H2 |
| InChI Key | NXRFRJQIYCYJKT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H18O9 |
| Molecular Weight | 282.24 g/mol |
| Exact Mass | 282.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -4.00 |
| Atomic LogP (AlogP) | -4.12 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[(3,4,5-Trihydroxyoxolan-2-yl)methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-345-trihydroxyoxolan-2-ylmethoxyoxane-345-triol.jpg "2D Structure of 2-[(3,4,5-Trihydroxyoxolan-2-yl)methoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9210 | 92.10% |
| Caco-2 | - | 0.8820 | 88.20% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7391 | 73.91% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9641 | 96.41% |
| P-glycoprotein inhibitior | - | 0.9414 | 94.14% |
| P-glycoprotein substrate | - | 0.9632 | 96.32% |
| CYP3A4 substrate | - | 0.5358 | 53.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8366 | 83.66% |
| CYP3A4 inhibition | - | 0.9736 | 97.36% |
| CYP2C9 inhibition | - | 0.9584 | 95.84% |
| CYP2C19 inhibition | - | 0.9188 | 91.88% |
| CYP2D6 inhibition | - | 0.9276 | 92.76% |
| CYP1A2 inhibition | - | 0.9418 | 94.18% |
| CYP2C8 inhibition | - | 0.9326 | 93.26% |
| CYP inhibitory promiscuity | - | 0.9490 | 94.90% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9420 | 94.20% |
| Skin irritation | - | 0.8613 | 86.13% |
| Skin corrosion | - | 0.9607 | 96.07% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5701 | 57.01% |
| Micronuclear | - | 0.7926 | 79.26% |
| Hepatotoxicity | - | 0.7697 | 76.97% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8223 | 82.23% |
| Acute Oral Toxicity (c) | III | 0.4749 | 47.49% |
| Estrogen receptor binding | - | 0.8666 | 86.66% |
| Androgen receptor binding | - | 0.8265 | 82.65% |
| Thyroid receptor binding | + | 0.5521 | 55.21% |
| Glucocorticoid receptor binding | - | 0.8068 | 80.68% |
| Aromatase binding | - | 0.5627 | 56.27% |
| PPAR gamma | - | 0.5850 | 58.50% |
| Honey bee toxicity | - | 0.7866 | 78.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | - | 0.8242 | 82.42% |
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 | 94.81% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.02% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.50% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.09% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 85.78% | 80.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.88% | 86.92% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 84.59% | 97.78% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.30% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162932819 |
| LOTUS | LTS0130588 |
| wikiData | Q105187302 |