(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
| Internal ID | a5343a3a-faef-4b35-8c7c-176a6a25ab09 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives |
| IUPAC Name | (2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | C1(C(C(OC(C1O)O)C(=O)O)O)O |
| SMILES (Isomeric) | [C@@H]1([C@H]([C@@H](O[C@@H]([C@H]1O)O)C(=O)O)O)O |
| InChI | InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3-,4+,6-/m0/s1 |
| InChI Key | AEMOLEFTQBMNLQ-FOSXNRGSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C6H10O7 |
| Molecular Weight | 194.14 g/mol |
| Exact Mass | 194.04265265 g/mol |
| Topological Polar Surface Area (TPSA) | 127.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -3.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6200 | 62.00% |
| Caco-2 | - | 0.9635 | 96.35% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6781 | 67.81% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.9365 | 93.65% |
| OATP1B3 inhibitior | + | 0.9655 | 96.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9914 | 99.14% |
| P-glycoprotein inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein substrate | - | 0.9969 | 99.69% |
| CYP3A4 substrate | - | 0.7003 | 70.03% |
| CYP2C9 substrate | - | 0.6068 | 60.68% |
| CYP2D6 substrate | - | 0.8759 | 87.59% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9770 | 97.70% |
| CYP2C19 inhibition | - | 0.9793 | 97.93% |
| CYP2D6 inhibition | - | 0.9713 | 97.13% |
| CYP1A2 inhibition | - | 0.9586 | 95.86% |
| CYP2C8 inhibition | - | 0.9603 | 96.03% |
| CYP inhibitory promiscuity | - | 0.9700 | 97.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7631 | 76.31% |
| Eye corrosion | - | 0.9410 | 94.10% |
| Eye irritation | - | 0.9320 | 93.20% |
| Skin irritation | + | 0.6241 | 62.41% |
| Skin corrosion | - | 0.8953 | 89.53% |
| Ames mutagenesis | - | 0.8247 | 82.47% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8487 | 84.87% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7165 | 71.65% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6030 | 60.30% |
| Acute Oral Toxicity (c) | IV | 0.4355 | 43.55% |
| Estrogen receptor binding | - | 0.8214 | 82.14% |
| Androgen receptor binding | - | 0.8045 | 80.45% |
| Thyroid receptor binding | - | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | - | 0.8180 | 81.80% |
| Aromatase binding | - | 0.8363 | 83.63% |
| PPAR gamma | - | 0.7780 | 77.80% |
| Honey bee toxicity | - | 0.8299 | 82.99% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | - | 0.7256 | 72.56% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha |
199.5 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.01% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.05% | 91.11% |
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