2-(Hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
| Internal ID | 1a08c8aa-3ca3-459c-a61b-f7d63adcdd15 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,6,8-10,12-14,16-18H,3-4H2 |
| InChI Key | WIXHNHDLCMYIIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O9 |
| Molecular Weight | 304.25 g/mol |
| Exact Mass | 304.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.69 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxymethyl-3-345-trihydroxy-6-hydroxymethyloxan-2-yloxypyran-4-one.jpg "2D Structure of 2-(Hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8327 | 83.27% |
| Caco-2 | - | 0.9377 | 93.77% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6354 | 63.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9673 | 96.73% |
| P-glycoprotein inhibitior | - | 0.9117 | 91.17% |
| P-glycoprotein substrate | - | 0.9754 | 97.54% |
| CYP3A4 substrate | - | 0.5265 | 52.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.9196 | 91.96% |
| CYP2C9 inhibition | - | 0.9083 | 90.83% |
| CYP2C19 inhibition | - | 0.9302 | 93.02% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.9504 | 95.04% |
| CYP2C8 inhibition | - | 0.8355 | 83.55% |
| CYP inhibitory promiscuity | - | 0.7973 | 79.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9531 | 95.31% |
| Skin irritation | - | 0.8391 | 83.91% |
| Skin corrosion | - | 0.9710 | 97.10% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7600 | 76.00% |
| Micronuclear | - | 0.5808 | 58.08% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | - | 0.8374 | 83.74% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6188 | 61.88% |
| Acute Oral Toxicity (c) | III | 0.5617 | 56.17% |
| Estrogen receptor binding | - | 0.6311 | 63.11% |
| Androgen receptor binding | - | 0.6085 | 60.85% |
| Thyroid receptor binding | - | 0.6147 | 61.47% |
| Glucocorticoid receptor binding | - | 0.5625 | 56.25% |
| Aromatase binding | - | 0.7098 | 70.98% |
| PPAR gamma | + | 0.6574 | 65.74% |
| Honey bee toxicity | - | 0.8586 | 85.86% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.4631 | 46.31% |
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 | 95.33% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.59% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.60% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.14% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.68% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.66% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.87% | 86.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162848083 |
| LOTUS | LTS0165518 |
| wikiData | Q105306595 |