[(2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxy-7-oxoheptyl] dihydrogen phosphate
| Internal ID | 8a5f9f5d-f120-43a7-a49c-52053c09fa54 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Monosaccharide phosphates |
| IUPAC Name | [(2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxy-7-oxoheptyl] dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H15O10P/c8-1-3(9)5(11)7(13)6(12)4(10)2-17-18(14,15)16/h1,3-7,9-13H,2H2,(H2,14,15,16)/t3-,4-,5-,6-,7+/m1/s1 |
| InChI Key | PLROMJHFTOKDCY-GKHCUFPYSA-N |
| Popularity | 15 references in papers |
| Molecular Formula | C7H15O10P |
| Molecular Weight | 290.16 g/mol |
| Exact Mass | 290.04028367 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | -5.10 |
| Atomic LogP (AlogP) | -3.90 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxy-7-oxoheptyl] dihydrogen phosphate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r4r5s6s-23456-pentahydroxy-7-oxoheptyl-dihydrogen-phosphate.jpg "2D Structure of [(2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxy-7-oxoheptyl] dihydrogen phosphate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9464 | 94.64% |
| Caco-2 | - | 0.9295 | 92.95% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.8329 | 83.29% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9426 | 94.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9732 | 97.32% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.9410 | 94.10% |
| CYP3A4 substrate | - | 0.5881 | 58.81% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8011 | 80.11% |
| CYP3A4 inhibition | - | 0.9397 | 93.97% |
| CYP2C9 inhibition | - | 0.9024 | 90.24% |
| CYP2C19 inhibition | - | 0.8943 | 89.43% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.9099 | 90.99% |
| CYP2C8 inhibition | - | 0.9635 | 96.35% |
| CYP inhibitory promiscuity | - | 0.9802 | 98.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7819 | 78.19% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | + | 0.4908 | 49.08% |
| Eye irritation | - | 0.9889 | 98.89% |
| Skin irritation | - | 0.7321 | 73.21% |
| Skin corrosion | - | 0.6162 | 61.62% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5210 | 52.10% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5224 | 52.24% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6486 | 64.86% |
| Acute Oral Toxicity (c) | III | 0.6135 | 61.35% |
| Estrogen receptor binding | - | 0.5785 | 57.85% |
| Androgen receptor binding | - | 0.6606 | 66.06% |
| Thyroid receptor binding | - | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | - | 0.4923 | 49.23% |
| Aromatase binding | - | 0.6900 | 69.00% |
| PPAR gamma | - | 0.5622 | 56.22% |
| Honey bee toxicity | - | 0.5443 | 54.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6704 | 67.04% |
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 | 96.90% | 97.29% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 93.30% | 94.01% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.74% | 96.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.24% | 91.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.38% | 94.73% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.56% | 89.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.68% | 99.17% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.44% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21145173 |
| LOTUS | LTS0037421 |
| wikiData | Q105211166 |