6-Hydroxy-3-methyl-1,4-dioxonane-2,5-dione
| Internal ID | 855af586-100e-4457-8632-d98c825aba29 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | 6-hydroxy-3-methyl-1,4-dioxonane-2,5-dione |
| SMILES (Canonical) | CC1C(=O)OCCCC(C(=O)O1)O |
| SMILES (Isomeric) | CC1C(=O)OCCCC(C(=O)O1)O |
| InChI | InChI=1S/C8H12O5/c1-5-7(10)12-4-2-3-6(9)8(11)13-5/h5-6,9H,2-4H2,1H3 |
| InChI Key | HGGXTTRDEHPOBJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H12O5 |
| Molecular Weight | 188.18 g/mol |
| Exact Mass | 188.06847348 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8465 | 84.65% |
| Caco-2 | + | 0.4918 | 49.18% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8326 | 83.26% |
| OATP2B1 inhibitior | - | 0.8458 | 84.58% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9838 | 98.38% |
| P-glycoprotein inhibitior | - | 0.9662 | 96.62% |
| P-glycoprotein substrate | - | 0.9554 | 95.54% |
| CYP3A4 substrate | - | 0.6294 | 62.94% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8395 | 83.95% |
| CYP3A4 inhibition | - | 0.9808 | 98.08% |
| CYP2C9 inhibition | - | 0.9381 | 93.81% |
| CYP2C19 inhibition | - | 0.9583 | 95.83% |
| CYP2D6 inhibition | - | 0.9644 | 96.44% |
| CYP1A2 inhibition | - | 0.9059 | 90.59% |
| CYP2C8 inhibition | - | 0.9896 | 98.96% |
| CYP inhibitory promiscuity | - | 0.9946 | 99.46% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9090 | 90.90% |
| Eye irritation | + | 0.6264 | 62.64% |
| Skin irritation | - | 0.6834 | 68.34% |
| Skin corrosion | - | 0.7370 | 73.70% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6221 | 62.21% |
| Micronuclear | - | 0.8141 | 81.41% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9134 | 91.34% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5528 | 55.28% |
| Acute Oral Toxicity (c) | III | 0.5559 | 55.59% |
| Estrogen receptor binding | - | 0.5617 | 56.17% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.7825 | 78.25% |
| Glucocorticoid receptor binding | - | 0.7375 | 73.75% |
| Aromatase binding | - | 0.8489 | 84.89% |
| PPAR gamma | - | 0.9192 | 91.92% |
| Honey bee toxicity | - | 0.9466 | 94.66% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8514 | 85.14% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.23% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.17% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.23% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.34% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.06% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.14% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 130130523 |
| LOTUS | LTS0224985 |
| wikiData | Q77373276 |