6-Phospho-L-Glucono-Delta-Lactone
| Internal ID | ceb91baa-8cb9-4aa7-b636-c71a2578c66f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses > Hexose phosphates |
| IUPAC Name | [(2S,3R,4R,5S)-3,4,5-trihydroxy-6-oxooxan-2-yl]methyl dihydrogen phosphate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m0/s1 |
| InChI Key | IJOJIVNDFQSGAB-KLVWXMOXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H11O9P |
| Molecular Weight | 258.12 g/mol |
| Exact Mass | 258.01406892 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9778 | 97.78% |
| Caco-2 | - | 0.9668 | 96.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8233 | 82.33% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9388 | 93.88% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | - | 0.9505 | 95.05% |
| P-glycoprotein substrate | - | 0.9728 | 97.28% |
| CYP3A4 substrate | - | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.6056 | 60.56% |
| CYP2D6 substrate | - | 0.8558 | 85.58% |
| CYP3A4 inhibition | - | 0.9625 | 96.25% |
| CYP2C9 inhibition | - | 0.9149 | 91.49% |
| CYP2C19 inhibition | - | 0.9078 | 90.78% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.9217 | 92.17% |
| CYP2C8 inhibition | - | 0.9705 | 97.05% |
| CYP inhibitory promiscuity | - | 0.9874 | 98.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6444 | 64.44% |
| Eye corrosion | - | 0.9415 | 94.15% |
| Eye irritation | - | 0.9385 | 93.85% |
| Skin irritation | - | 0.7711 | 77.11% |
| Skin corrosion | - | 0.8309 | 83.09% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7636 | 76.36% |
| Micronuclear | + | 0.5859 | 58.59% |
| Hepatotoxicity | + | 0.5346 | 53.46% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5527 | 55.27% |
| Acute Oral Toxicity (c) | III | 0.5352 | 53.52% |
| Estrogen receptor binding | + | 0.5848 | 58.48% |
| Androgen receptor binding | - | 0.7425 | 74.25% |
| Thyroid receptor binding | + | 0.5401 | 54.01% |
| Glucocorticoid receptor binding | - | 0.5723 | 57.23% |
| Aromatase binding | - | 0.7955 | 79.55% |
| PPAR gamma | - | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.6108 | 61.08% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.4727 | 47.27% |
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 | 95.83% | 94.01% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 89.97% | 97.78% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 87.52% | 80.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.80% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.52% | 97.29% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.00% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.97% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.05% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163068173 |
| LOTUS | LTS0089068 |
| wikiData | Q105114038 |