(3R,4S,5S)-4-fluoro-3,5,6-trihydroxy-2-oxohexanoic acid
| Internal ID | 1e9535ad-dac0-493d-b5bc-5dc73b632099 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (3R,4S,5S)-4-fluoro-3,5,6-trihydroxy-2-oxohexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9FO6/c7-3(2(9)1-8)4(10)5(11)6(12)13/h2-4,8-10H,1H2,(H,12,13)/t2-,3-,4-/m0/s1 |
| InChI Key | LMCANDWMUCRYHX-HZLVTQRSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H9FO6 |
| Molecular Weight | 196.13 g/mol |
| Exact Mass | 196.03831616 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5668 | 56.68% |
| Caco-2 | - | 0.9668 | 96.68% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7164 | 71.64% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9792 | 97.92% |
| P-glycoprotein inhibitior | - | 0.9841 | 98.41% |
| P-glycoprotein substrate | - | 0.9523 | 95.23% |
| CYP3A4 substrate | - | 0.7225 | 72.25% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8645 | 86.45% |
| CYP3A4 inhibition | - | 0.7851 | 78.51% |
| CYP2C9 inhibition | - | 0.8972 | 89.72% |
| CYP2C19 inhibition | - | 0.8939 | 89.39% |
| CYP2D6 inhibition | - | 0.9024 | 90.24% |
| CYP1A2 inhibition | - | 0.8845 | 88.45% |
| CYP2C8 inhibition | - | 0.9758 | 97.58% |
| CYP inhibitory promiscuity | - | 0.9802 | 98.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7754 | 77.54% |
| Carcinogenicity (trinary) | Non-required | 0.7419 | 74.19% |
| Eye corrosion | - | 0.9534 | 95.34% |
| Eye irritation | - | 0.6420 | 64.20% |
| Skin irritation | - | 0.7194 | 71.94% |
| Skin corrosion | - | 0.9154 | 91.54% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7838 | 78.38% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.9143 | 91.43% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.5346 | 53.46% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4747 | 47.47% |
| Acute Oral Toxicity (c) | III | 0.5144 | 51.44% |
| Estrogen receptor binding | - | 0.8407 | 84.07% |
| Androgen receptor binding | - | 0.7791 | 77.91% |
| Thyroid receptor binding | - | 0.5433 | 54.33% |
| Glucocorticoid receptor binding | - | 0.6007 | 60.07% |
| Aromatase binding | - | 0.8791 | 87.91% |
| PPAR gamma | - | 0.8409 | 84.09% |
| Honey bee toxicity | - | 0.9582 | 95.82% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.9300 | 93.00% |
| Fish aquatic toxicity | - | 0.7922 | 79.22% |
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 | 98.04% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.08% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.18% | 98.75% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 81.94% | 97.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.58% | 99.17% |
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 | 163185549 |
| LOTUS | LTS0125295 |
| wikiData | Q105153841 |