[(2S,3R,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate
| Internal ID | 45d23c86-d678-4a82-80a8-68d5a8d5fc45 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates |
| IUPAC Name | [(2S,3R,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15O10P/c8-1-2(9)6-4(11)3(10)5(12)7(16-6)17-18(13,14)15/h2-12H,1H2,(H2,13,14,15)/t2-,3-,4-,5+,6+,7-/m0/s1 |
| InChI Key | KMEJCSKJXSBBAN-FIZWYUIZSA-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,3R,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4s5s6r-6-1s-12-dihydroxyethyl-345-trihydroxyoxan-2-yl-dihydrogen-phosphate.jpg "2D Structure of [(2S,3R,4S,5S,6R)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9725 | 97.25% |
| Caco-2 | - | 0.9192 | 91.92% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7063 | 70.63% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9597 | 95.97% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein inhibitior | - | 0.9193 | 91.93% |
| P-glycoprotein substrate | - | 0.9533 | 95.33% |
| CYP3A4 substrate | - | 0.5226 | 52.26% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.9627 | 96.27% |
| CYP2C9 inhibition | - | 0.9094 | 90.94% |
| CYP2C19 inhibition | - | 0.9051 | 90.51% |
| CYP2D6 inhibition | - | 0.9148 | 91.48% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | - | 0.9531 | 95.31% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6356 | 63.56% |
| Eye corrosion | - | 0.9453 | 94.53% |
| Eye irritation | - | 0.9907 | 99.07% |
| Skin irritation | - | 0.7702 | 77.02% |
| Skin corrosion | - | 0.8543 | 85.43% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6009 | 60.09% |
| Micronuclear | - | 0.5182 | 51.82% |
| Hepatotoxicity | - | 0.7072 | 70.72% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6324 | 63.24% |
| Acute Oral Toxicity (c) | III | 0.5252 | 52.52% |
| Estrogen receptor binding | - | 0.7684 | 76.84% |
| Androgen receptor binding | - | 0.7543 | 75.43% |
| Thyroid receptor binding | + | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | - | 0.6121 | 61.21% |
| Aromatase binding | - | 0.6305 | 63.05% |
| PPAR gamma | - | 0.5882 | 58.82% |
| Honey bee toxicity | - | 0.6332 | 63.32% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.8498 | 84.98% |
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 | 95.15% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.65% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.81% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.91% | 97.25% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 83.66% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.45% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.69% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.12% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.70% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.44% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.05% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.93% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.70% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162970135 |
| LOTUS | LTS0188742 |
| wikiData | Q105142944 |