2,4,5-Trihydroxy-3-methoxypentanal
| Internal ID | 5f694f7c-406a-4953-9b27-805e42489ec0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses |
| IUPAC Name | 2,4,5-trihydroxy-3-methoxypentanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H12O5/c1-11-6(4(9)2-7)5(10)3-8/h2,4-6,8-10H,3H2,1H3 |
| InChI Key | JNAZNWGFTWHNTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H12O5 |
| Molecular Weight | 164.16 g/mol |
| Exact Mass | 164.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.09 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4797 | 47.97% |
| Caco-2 | - | 0.8360 | 83.60% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6917 | 69.17% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9436 | 94.36% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9632 | 96.32% |
| P-glycoprotein inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein substrate | - | 0.9642 | 96.42% |
| CYP3A4 substrate | - | 0.6420 | 64.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8017 | 80.17% |
| CYP3A4 inhibition | - | 0.8935 | 89.35% |
| CYP2C9 inhibition | - | 0.9042 | 90.42% |
| CYP2C19 inhibition | - | 0.9060 | 90.60% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.8671 | 86.71% |
| CYP2C8 inhibition | - | 0.9792 | 97.92% |
| CYP inhibitory promiscuity | - | 0.9297 | 92.97% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.7897 | 78.97% |
| Eye corrosion | - | 0.9731 | 97.31% |
| Eye irritation | - | 0.9534 | 95.34% |
| Skin irritation | - | 0.8064 | 80.64% |
| Skin corrosion | - | 0.9404 | 94.04% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7135 | 71.35% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8785 | 87.85% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5849 | 58.49% |
| Acute Oral Toxicity (c) | IV | 0.6153 | 61.53% |
| Estrogen receptor binding | - | 0.7239 | 72.39% |
| Androgen receptor binding | - | 0.8552 | 85.52% |
| Thyroid receptor binding | - | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | - | 0.6208 | 62.08% |
| Aromatase binding | - | 0.8652 | 86.52% |
| PPAR gamma | - | 0.8730 | 87.30% |
| Honey bee toxicity | - | 0.8650 | 86.50% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.9800 | 98.00% |
| Fish aquatic toxicity | - | 0.9756 | 97.56% |
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 | 95.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.37% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.90% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.20% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.11% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.43% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.90% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 22271855 |
| LOTUS | LTS0152976 |
| wikiData | Q104169692 |