D-1,5-Anhydrofructose
| Internal ID | 294bb578-1764-410b-a2b3-0558c5a8e4bb |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one |
| SMILES (Canonical) | C1C(=O)C(C(C(O1)CO)O)O |
| SMILES (Isomeric) | C1C(=O)C(C(C(O1)CO)O)O |
| InChI | InChI=1S/C6H10O5/c7-1-4-6(10)5(9)3(8)2-11-4/h4-7,9-10H,1-2H2 |
| InChI Key | OCLOLUFOLJIQDC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O5 |
| Molecular Weight | 162.14 g/mol |
| Exact Mass | 162.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -2.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 1 5-ANHYDRO-D-FRUCTOSE |
| 1:5-Anhydro-D-Fructose |
| 15-ANHYDRO-D-FRUCTOSE |
| CHEBI:168816 |
| 4,5-dihydroxy-6-(hydroxymethyl)oxan-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8466 | 84.66% |
| Caco-2 | - | 0.9694 | 96.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7772 | 77.72% |
| OATP2B1 inhibitior | - | 0.8542 | 85.42% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9691 | 96.91% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9572 | 95.72% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.9780 | 97.80% |
| CYP3A4 substrate | - | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8128 | 81.28% |
| CYP3A4 inhibition | - | 0.9379 | 93.79% |
| CYP2C9 inhibition | - | 0.9498 | 94.98% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9468 | 94.68% |
| CYP1A2 inhibition | - | 0.9526 | 95.26% |
| CYP2C8 inhibition | - | 0.9947 | 99.47% |
| CYP inhibitory promiscuity | - | 0.9643 | 96.43% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6752 | 67.52% |
| Eye corrosion | - | 0.9824 | 98.24% |
| Eye irritation | - | 0.6686 | 66.86% |
| Skin irritation | - | 0.8470 | 84.70% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7373 | 73.73% |
| Micronuclear | - | 0.8341 | 83.41% |
| Hepatotoxicity | + | 0.5462 | 54.62% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5299 | 52.99% |
| Acute Oral Toxicity (c) | III | 0.4458 | 44.58% |
| Estrogen receptor binding | - | 0.8376 | 83.76% |
| Androgen receptor binding | - | 0.7692 | 76.92% |
| Thyroid receptor binding | - | 0.7893 | 78.93% |
| Glucocorticoid receptor binding | - | 0.7426 | 74.26% |
| Aromatase binding | - | 0.8549 | 85.49% |
| PPAR gamma | - | 0.8496 | 84.96% |
| Honey bee toxicity | - | 0.8588 | 85.88% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8848 | 88.48% |
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 | 91.75% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.76% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.15% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.35% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.77% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.43% | 89.00% |
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 | 14299935 |
| LOTUS | LTS0124878 |
| wikiData | Q105189430 |