(3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]butanoic acid
| Internal ID | 013d296f-0443-4091-9691-d71ef7813fa8 |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]butanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O10/c11-3(1-5(12)13)9(17)19-2-4-6(14)7(15)8(16)10(18)20-4/h3-4,6-8,10-11,14-16,18H,1-2H2,(H,12,13)/t3-,4+,6+,7-,8+,10+/m0/s1 |
| InChI Key | LTGWOUXMVWPYGH-UALZLMCPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O10 |
| Molecular Weight | 296.23 g/mol |
| Exact Mass | 296.07434670 g/mol |
| Topological Polar Surface Area (TPSA) | 174.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -3.83 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]butanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/3s-3-hydroxy-4-oxo-4-2r3s4s5r6r-3456-tetrahydroxyoxan-2-ylmethoxybutanoic-acid.jpg "2D Structure of (3S)-3-hydroxy-4-oxo-4-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxy]butanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8991 | 89.91% |
| Caco-2 | - | 0.9397 | 93.97% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7775 | 77.75% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8825 | 88.25% |
| OATP1B3 inhibitior | + | 0.9269 | 92.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9420 | 94.20% |
| P-glycoprotein inhibitior | - | 0.9436 | 94.36% |
| P-glycoprotein substrate | - | 0.9805 | 98.05% |
| CYP3A4 substrate | - | 0.5492 | 54.92% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.9630 | 96.30% |
| CYP2C9 inhibition | - | 0.9703 | 97.03% |
| CYP2C19 inhibition | - | 0.9627 | 96.27% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | - | 0.9773 | 97.73% |
| CYP2C8 inhibition | - | 0.9319 | 93.19% |
| CYP inhibitory promiscuity | - | 0.9912 | 99.12% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7805 | 78.05% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.8399 | 83.99% |
| Skin corrosion | - | 0.9581 | 95.81% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8328 | 83.28% |
| Micronuclear | - | 0.5967 | 59.67% |
| Hepatotoxicity | - | 0.6527 | 65.27% |
| skin sensitisation | - | 0.9349 | 93.49% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7577 | 75.77% |
| Acute Oral Toxicity (c) | III | 0.5311 | 53.11% |
| Estrogen receptor binding | - | 0.7474 | 74.74% |
| Androgen receptor binding | - | 0.6882 | 68.82% |
| Thyroid receptor binding | - | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | - | 0.6234 | 62.34% |
| Aromatase binding | - | 0.6812 | 68.12% |
| PPAR gamma | - | 0.6868 | 68.68% |
| Honey bee toxicity | - | 0.7567 | 75.67% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8500 | 85.00% |
| Fish aquatic toxicity | - | 0.6622 | 66.22% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.67% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.82% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.51% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.65% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.64% | 98.95% |
| CHEMBL3776 | Q14790 | Caspase-8 | 85.03% | 97.06% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.96% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.19% | 86.92% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.97% | 92.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.91% | 95.89% |
| PubChem | 163006481 |
| LOTUS | LTS0105121 |
| wikiData | Q105156927 |