2,3,5-Trihydroxy-4-phosphonooxyadipic acid
| Internal ID | 3c786af5-c606-4c8f-9348-a1c537535b73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives |
| IUPAC Name | 2,3,5-trihydroxy-4-phosphonooxyhexanedioic acid |
| SMILES (Canonical) | C(C(C(C(=O)O)O)OP(=O)(O)O)(C(C(=O)O)O)O |
| SMILES (Isomeric) | C(C(C(C(=O)O)O)OP(=O)(O)O)(C(C(=O)O)O)O |
| InChI | InChI=1S/C6H11O11P/c7-1(2(8)5(10)11)4(3(9)6(12)13)17-18(14,15)16/h1-4,7-9H,(H,10,11)(H,12,13)(H2,14,15,16) |
| InChI Key | FJYQVOPLAANXAB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H11O11P |
| Molecular Weight | 290.12 g/mol |
| Exact Mass | 290.00389816 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | -4.20 |
| Atomic LogP (AlogP) | -3.28 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 7 |
| 2,3,5-trihydroxy-4-phosphonooxyhexanedioic acid |
| 3-O-phosphonohexaric acid |
| CHEBI:73968 |
| Q27144292 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9443 | 94.43% |
| Caco-2 | - | 0.9689 | 96.89% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8175 | 81.75% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9631 | 96.31% |
| OATP1B3 inhibitior | + | 0.9492 | 94.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.9777 | 97.77% |
| CYP3A4 substrate | - | 0.6147 | 61.47% |
| CYP2C9 substrate | - | 0.6021 | 60.21% |
| CYP2D6 substrate | - | 0.8599 | 85.99% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9244 | 92.44% |
| CYP1A2 inhibition | - | 0.9232 | 92.32% |
| CYP2C8 inhibition | - | 0.9562 | 95.62% |
| CYP inhibitory promiscuity | - | 0.9855 | 98.55% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.6743 | 67.43% |
| Carcinogenicity (trinary) | Non-required | 0.6580 | 65.80% |
| Eye corrosion | + | 0.5269 | 52.69% |
| Eye irritation | - | 0.7997 | 79.97% |
| Skin irritation | - | 0.6004 | 60.04% |
| Skin corrosion | + | 0.6682 | 66.82% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7890 | 78.90% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5575 | 55.75% |
| skin sensitisation | - | 0.8069 | 80.69% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5589 | 55.89% |
| Acute Oral Toxicity (c) | III | 0.7458 | 74.58% |
| Estrogen receptor binding | - | 0.5317 | 53.17% |
| Androgen receptor binding | - | 0.7282 | 72.82% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | - | 0.5673 | 56.73% |
| Aromatase binding | - | 0.7499 | 74.99% |
| PPAR gamma | - | 0.6475 | 64.75% |
| Honey bee toxicity | - | 0.5598 | 55.98% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.6773 | 67.73% |
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 | 90.68% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.71% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25244160 |
| LOTUS | LTS0087223 |
| wikiData | Q27144292 |