Methyl 3,6-Dideoxy-alpha-D-arabino-hexopyranoside
| Internal ID | b4436be4-c09d-4b96-8a8b-048b29afff9e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | 2-methoxy-6-methyloxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14O4/c1-4-5(8)3-6(9)7(10-2)11-4/h4-9H,3H2,1-2H3 |
| InChI Key | DRIBCYZSKHETPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H14O4 |
| Molecular Weight | 162.18 g/mol |
| Exact Mass | 162.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| FT-0671676 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5496 | 54.96% |
| Caco-2 | - | 0.5902 | 59.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5323 | 53.23% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9554 | 95.54% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9686 | 96.86% |
| P-glycoprotein inhibitior | - | 0.9628 | 96.28% |
| P-glycoprotein substrate | - | 0.9516 | 95.16% |
| CYP3A4 substrate | - | 0.5780 | 57.80% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7762 | 77.62% |
| CYP3A4 inhibition | - | 0.9526 | 95.26% |
| CYP2C9 inhibition | - | 0.9653 | 96.53% |
| CYP2C19 inhibition | - | 0.9300 | 93.00% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.9538 | 95.38% |
| CYP2C8 inhibition | - | 0.9634 | 96.34% |
| CYP inhibitory promiscuity | - | 0.9612 | 96.12% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7211 | 72.11% |
| Eye corrosion | - | 0.9474 | 94.74% |
| Eye irritation | - | 0.5701 | 57.01% |
| Skin irritation | - | 0.6587 | 65.87% |
| Skin corrosion | - | 0.9284 | 92.84% |
| Ames mutagenesis | - | 0.5924 | 59.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7069 | 70.69% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | - | 0.8809 | 88.09% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5778 | 57.78% |
| Acute Oral Toxicity (c) | III | 0.7060 | 70.60% |
| Estrogen receptor binding | - | 0.8499 | 84.99% |
| Androgen receptor binding | - | 0.8877 | 88.77% |
| Thyroid receptor binding | - | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | - | 0.8153 | 81.53% |
| Aromatase binding | - | 0.8962 | 89.62% |
| PPAR gamma | - | 0.8193 | 81.93% |
| Honey bee toxicity | - | 0.8474 | 84.74% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.8919 | 89.19% |
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 | 91.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.87% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.23% | 85.14% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.86% | 97.36% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.66% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14057271 |
| LOTUS | LTS0019180 |
| wikiData | Q104987427 |