2,4-Dihydroxy-1,3,5,2,4-trioxadiphosphepane-7-carboxylic acid 2,4-dioxide
| Internal ID | e4ee6287-0a4e-44c8-b72a-908faaee1c44 |
| Taxonomy | Organic oxygen compounds > Organic oxoanionic compounds > Organic pyrophosphates |
| IUPAC Name | 2,4-dihydroxy-2,4-dioxo-1,3,5,2lambda5,4lambda5-trioxadiphosphepane-6-carboxylic acid |
| SMILES (Canonical) | C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O |
| SMILES (Isomeric) | C1C(OP(=O)(OP(=O)(O1)O)O)C(=O)O |
| InChI | InChI=1S/C3H6O9P2/c4-3(5)2-1-10-13(6,7)12-14(8,9)11-2/h2H,1H2,(H,4,5)(H,6,7)(H,8,9) |
| InChI Key | PZJOIILIPTVGFU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H6O9P2 |
| Molecular Weight | 248.02 g/mol |
| Exact Mass | 247.94870576 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -0.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| Cyclic glycerate-2,3P2 |
| Cyclic 2,3-diphospho-D-glycerate |
| Cyclic 2,3-bisphospho-D-glycerate |
| cyclic 2,3-bisphosphoglycerate |
| C06189 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8963 | 89.63% |
| Caco-2 | - | 0.9606 | 96.06% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7492 | 74.92% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9714 | 97.14% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein substrate | - | 0.9280 | 92.80% |
| CYP3A4 substrate | - | 0.6145 | 61.45% |
| CYP2C9 substrate | + | 0.5825 | 58.25% |
| CYP2D6 substrate | - | 0.8830 | 88.30% |
| CYP3A4 inhibition | - | 0.9585 | 95.85% |
| CYP2C9 inhibition | - | 0.8993 | 89.93% |
| CYP2C19 inhibition | - | 0.8762 | 87.62% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.9085 | 90.85% |
| CYP2C8 inhibition | - | 0.9475 | 94.75% |
| CYP inhibitory promiscuity | - | 0.9943 | 99.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6005 | 60.05% |
| Eye corrosion | - | 0.8800 | 88.00% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | - | 0.7444 | 74.44% |
| Skin corrosion | - | 0.7613 | 76.13% |
| Ames mutagenesis | - | 0.5447 | 54.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7179 | 71.79% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5751 | 57.51% |
| skin sensitisation | - | 0.8790 | 87.90% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5481 | 54.81% |
| Acute Oral Toxicity (c) | III | 0.5133 | 51.33% |
| Estrogen receptor binding | + | 0.5598 | 55.98% |
| Androgen receptor binding | + | 0.6774 | 67.74% |
| Thyroid receptor binding | - | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | - | 0.7087 | 70.87% |
| Aromatase binding | - | 0.7436 | 74.36% |
| PPAR gamma | - | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.8565 | 85.65% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.6863 | 68.63% |
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 |
|---|---|---|---|---|
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.10% | 91.19% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.57% | 93.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.17% | 95.48% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 440939 |
| LOTUS | LTS0119917 |
| wikiData | Q105216997 |