D-threo-Pentosulose
| Internal ID | 2bd0560f-f21e-47d2-9903-cd6e705eb506 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses |
| IUPAC Name | 3,4,5-trihydroxy-2-oxopentanal |
| SMILES (Canonical) | C(C(C(C(=O)C=O)O)O)O |
| SMILES (Isomeric) | C(C(C(C(=O)C=O)O)O)O |
| InChI | InChI=1S/C5H8O5/c6-1-3(8)5(10)4(9)2-7/h1,4-5,7,9-10H,2H2 |
| InChI Key | VDSAQEDKJUSZPS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C5H8O5 |
| Molecular Weight | 148.11 g/mol |
| Exact Mass | 148.03717335 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 19694-88-3 |
| D-threo-Pentosulose |
| SCHEMBL471726 |
| DTXSID10941455 |
| NSC121534 |
| NSC128313 |
| NSC-121534 |
| NSC-128313 |
| 36136-58-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5535 | 55.35% |
| Caco-2 | - | 0.8818 | 88.18% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6898 | 68.98% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9782 | 97.82% |
| CYP3A4 substrate | - | 0.7206 | 72.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.8823 | 88.23% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9471 | 94.71% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.8751 | 87.51% |
| CYP2C8 inhibition | - | 0.9929 | 99.29% |
| CYP inhibitory promiscuity | - | 0.9839 | 98.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7911 | 79.11% |
| Carcinogenicity (trinary) | Non-required | 0.8000 | 80.00% |
| Eye corrosion | - | 0.9546 | 95.46% |
| Eye irritation | - | 0.5834 | 58.34% |
| Skin irritation | - | 0.6845 | 68.45% |
| Skin corrosion | - | 0.9596 | 95.96% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8367 | 83.67% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9402 | 94.02% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5766 | 57.66% |
| Acute Oral Toxicity (c) | III | 0.4483 | 44.83% |
| Estrogen receptor binding | - | 0.8585 | 85.85% |
| Androgen receptor binding | - | 0.8385 | 83.85% |
| Thyroid receptor binding | - | 0.7371 | 73.71% |
| Glucocorticoid receptor binding | - | 0.7620 | 76.20% |
| Aromatase binding | - | 0.8662 | 86.62% |
| PPAR gamma | - | 0.8333 | 83.33% |
| Honey bee toxicity | - | 0.9558 | 95.58% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.9000 | 90.00% |
| Fish aquatic toxicity | - | 0.9399 | 93.99% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.04% | 83.82% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.73% | 86.92% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.19% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.94% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.48% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.82% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.71% | 96.95% |
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 | 275080 |
| LOTUS | LTS0017226 |
| wikiData | Q82918301 |