6-O-Acetylhexose
| Internal ID | 1c411888-72ca-43e4-b9f0-8066f3f2c34d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes |
| IUPAC Name | (2,3,4,5-tetrahydroxy-6-oxohexyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14O7/c1-4(10)15-3-6(12)8(14)7(13)5(11)2-9/h2,5-8,11-14H,3H2,1H3 |
| InChI Key | VFPUCPVAZOMVLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H14O7 |
| Molecular Weight | 222.19 g/mol |
| Exact Mass | 222.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | -2.90 |
| Atomic LogP (AlogP) | -2.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| SCHEMBL13430949 |
| VFPUCPVAZOMVLI-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5522 | 55.22% |
| Caco-2 | - | 0.9294 | 92.94% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8062 | 80.62% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9475 | 94.75% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9182 | 91.82% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.9328 | 93.28% |
| CYP3A4 substrate | - | 0.6069 | 60.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8610 | 86.10% |
| CYP3A4 inhibition | - | 0.9458 | 94.58% |
| CYP2C9 inhibition | - | 0.9063 | 90.63% |
| CYP2C19 inhibition | - | 0.9407 | 94.07% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.8951 | 89.51% |
| CYP2C8 inhibition | - | 0.9750 | 97.50% |
| CYP inhibitory promiscuity | - | 0.9800 | 98.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Non-required | 0.7861 | 78.61% |
| Eye corrosion | - | 0.9473 | 94.73% |
| Eye irritation | - | 0.9871 | 98.71% |
| Skin irritation | - | 0.7532 | 75.32% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7178 | 71.78% |
| Micronuclear | - | 0.6926 | 69.26% |
| Hepatotoxicity | - | 0.5599 | 55.99% |
| skin sensitisation | - | 0.9320 | 93.20% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8386 | 83.86% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6731 | 67.31% |
| Acute Oral Toxicity (c) | III | 0.5610 | 56.10% |
| Estrogen receptor binding | - | 0.6108 | 61.08% |
| Androgen receptor binding | - | 0.8854 | 88.54% |
| Thyroid receptor binding | - | 0.6890 | 68.90% |
| Glucocorticoid receptor binding | - | 0.5489 | 54.89% |
| Aromatase binding | - | 0.8381 | 83.81% |
| PPAR gamma | - | 0.8591 | 85.91% |
| Honey bee toxicity | - | 0.9227 | 92.27% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9100 | 91.00% |
| Fish aquatic toxicity | - | 0.5963 | 59.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.95% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.67% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.03% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 548124 |
| LOTUS | LTS0090572 |
| wikiData | Q105285505 |