6-O-Phosphono-beta-D-psicofuranose
| Internal ID | d00b1d03-1905-4eee-b8f4-09eb1ec466fe |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Pentoses > Pentose phosphates |
| IUPAC Name | [(2R,3S,4R,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H13O9P/c7-2-6(10)5(9)4(8)3(15-6)1-14-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5-,6-/m1/s1 |
| InChI Key | BGWGXPAPYGQALX-KVTDHHQDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H13O9P |
| Molecular Weight | 260.14 g/mol |
| Exact Mass | 260.02971899 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -3.90 |
| Atomic LogP (AlogP) | -3.10 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9264 | 92.64% |
| Caco-2 | - | 0.9568 | 95.68% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6625 | 66.25% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9394 | 93.94% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9435 | 94.35% |
| P-glycoprotein inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein substrate | - | 0.9597 | 95.97% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.9779 | 97.79% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.8535 | 85.35% |
| CYP2D6 inhibition | - | 0.9132 | 91.32% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | - | 0.9369 | 93.69% |
| CYP inhibitory promiscuity | - | 0.9722 | 97.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5921 | 59.21% |
| Eye corrosion | - | 0.9568 | 95.68% |
| Eye irritation | - | 0.9823 | 98.23% |
| Skin irritation | - | 0.7714 | 77.14% |
| Skin corrosion | - | 0.8578 | 85.78% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5835 | 58.35% |
| Micronuclear | - | 0.6126 | 61.26% |
| Hepatotoxicity | - | 0.6207 | 62.07% |
| skin sensitisation | - | 0.8737 | 87.37% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5112 | 51.12% |
| Acute Oral Toxicity (c) | III | 0.5157 | 51.57% |
| Estrogen receptor binding | - | 0.6645 | 66.45% |
| Androgen receptor binding | - | 0.8233 | 82.33% |
| Thyroid receptor binding | + | 0.5685 | 56.85% |
| Glucocorticoid receptor binding | - | 0.6375 | 63.75% |
| Aromatase binding | - | 0.8179 | 81.79% |
| PPAR gamma | - | 0.5615 | 56.15% |
| Honey bee toxicity | - | 0.6055 | 60.55% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | - | 0.6886 | 68.86% |
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 |
|---|---|---|---|---|
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 94.15% | 94.01% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.24% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.14% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.76% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.90% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.81% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.05% | 96.61% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 83.31% | 97.78% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.02% | 86.92% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.87% | 80.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.25% | 94.73% |
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 | 16760431 |
| LOTUS | LTS0045988 |
| wikiData | Q104935762 |