2-dehydro-3,6-dideoxy-6-sulfo-D-gluconate
| Internal ID | 6baebaea-ee67-42eb-aade-4f94e3f68004 |
| Taxonomy | Organic acids and derivatives > Keto acids and derivatives > Medium-chain keto acids and derivatives |
| IUPAC Name | (4S,5S)-4,5-dihydroxy-2-oxo-6-sulfohexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/t3-,5+/m0/s1 |
| InChI Key | COLOZALSGXIPJV-WVZVXSGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H10O8S |
| Molecular Weight | 242.21 g/mol |
| Exact Mass | 242.00963845 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| CHEBI:90095 |
| C21180 |
| 3,6-dideoxy-6-sulfo-D-erythro-hex-2-ulosonic acid |
| Q27162306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8368 | 83.68% |
| Caco-2 | - | 0.9375 | 93.75% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6329 | 63.29% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9402 | 94.02% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9884 | 98.84% |
| P-glycoprotein inhibitior | - | 0.9779 | 97.79% |
| P-glycoprotein substrate | - | 0.9738 | 97.38% |
| CYP3A4 substrate | - | 0.6894 | 68.94% |
| CYP2C9 substrate | - | 0.8021 | 80.21% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.9763 | 97.63% |
| CYP2C9 inhibition | - | 0.8691 | 86.91% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.8381 | 83.81% |
| CYP2C8 inhibition | - | 0.9818 | 98.18% |
| CYP inhibitory promiscuity | - | 0.9913 | 99.13% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | + | 0.6592 | 65.92% |
| Carcinogenicity (trinary) | Non-required | 0.6928 | 69.28% |
| Eye corrosion | - | 0.7352 | 73.52% |
| Eye irritation | - | 0.6896 | 68.96% |
| Skin irritation | - | 0.7053 | 70.53% |
| Skin corrosion | - | 0.6031 | 60.31% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7874 | 78.74% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7366 | 73.66% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5848 | 58.48% |
| Acute Oral Toxicity (c) | III | 0.7282 | 72.82% |
| Estrogen receptor binding | - | 0.7752 | 77.52% |
| Androgen receptor binding | - | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.7228 | 72.28% |
| Glucocorticoid receptor binding | - | 0.6418 | 64.18% |
| Aromatase binding | - | 0.9190 | 91.90% |
| PPAR gamma | - | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.8877 | 88.77% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.7760 | 77.60% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.40% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.89% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.75% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.27% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92136147 |
| LOTUS | LTS0120606 |
| wikiData | Q27162306 |