[(2S)-2-hydroxy-2-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate
| Internal ID | 45c7edd6-ac4c-40fc-8d39-523ec9847e6e |
| Taxonomy | Organic acids and derivatives > Organic phosphoric acids and derivatives > Phosphate esters > Alkyl phosphates > Monoalkyl phosphates |
| IUPAC Name | [(2S)-2-hydroxy-2-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15O10P/c8-2(1-16-18(13,14)15)6-4(10)3(9)5(11)7(12)17-6/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4-,5+,6-,7+/m0/s1 |
| InChI Key | SDADNVAZGVDAIM-HMSOCMLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H15O10P |
| Molecular Weight | 290.16 g/mol |
| Exact Mass | 290.04028367 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -4.30 |
| Atomic LogP (AlogP) | -3.74 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-hydroxy-2-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2s-2-hydroxy-2-2s3s4s5r6r-3456-tetrahydroxyoxan-2-ylethyl-dihydrogen-phosphate.jpg "2D Structure of [(2S)-2-hydroxy-2-[(2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]ethyl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9734 | 97.34% |
| Caco-2 | - | 0.9378 | 93.78% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.9538 | 95.38% |
| OATP1B3 inhibitior | + | 0.9392 | 93.92% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | - | 0.9392 | 93.92% |
| P-glycoprotein substrate | - | 0.9547 | 95.47% |
| CYP3A4 substrate | - | 0.5148 | 51.48% |
| CYP2C9 substrate | - | 0.8020 | 80.20% |
| CYP2D6 substrate | - | 0.8459 | 84.59% |
| CYP3A4 inhibition | - | 0.9742 | 97.42% |
| CYP2C9 inhibition | - | 0.9163 | 91.63% |
| CYP2C19 inhibition | - | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.9238 | 92.38% |
| CYP2C8 inhibition | - | 0.9602 | 96.02% |
| CYP inhibitory promiscuity | - | 0.9835 | 98.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6060 | 60.60% |
| Eye corrosion | - | 0.9497 | 94.97% |
| Eye irritation | - | 0.9750 | 97.50% |
| Skin irritation | - | 0.7629 | 76.29% |
| Skin corrosion | - | 0.8163 | 81.63% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6189 | 61.89% |
| Micronuclear | + | 0.5218 | 52.18% |
| Hepatotoxicity | - | 0.6941 | 69.41% |
| skin sensitisation | - | 0.8567 | 85.67% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6608 | 66.08% |
| Acute Oral Toxicity (c) | III | 0.5437 | 54.37% |
| Estrogen receptor binding | - | 0.7426 | 74.26% |
| Androgen receptor binding | - | 0.7151 | 71.51% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.7780 | 77.80% |
| Aromatase binding | - | 0.7096 | 70.96% |
| PPAR gamma | + | 0.5492 | 54.92% |
| Honey bee toxicity | + | 0.7090 | 70.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7363 | 73.63% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.50% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 92.63% | 94.01% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.45% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.12% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.26% | 91.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.12% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.84% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.28% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.07% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162822829 |
| LOTUS | LTS0058914 |
| wikiData | Q105250536 |