6,7-Dihydroxy-10-methyloxecane-2,4-dione
| Internal ID | 71b5bfcf-d41a-4801-8afc-eb074e646f4e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | 6,7-dihydroxy-10-methyloxecane-2,4-dione |
| SMILES (Canonical) | CC1CCC(C(CC(=O)CC(=O)O1)O)O |
| SMILES (Isomeric) | CC1CCC(C(CC(=O)CC(=O)O1)O)O |
| InChI | InChI=1S/C10H16O5/c1-6-2-3-8(12)9(13)4-7(11)5-10(14)15-6/h6,8-9,12-13H,2-5H2,1H3 |
| InChI Key | BQLVCFSSBHZBCF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H16O5 |
| Molecular Weight | 216.23 g/mol |
| Exact Mass | 216.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7910 | 79.10% |
| Caco-2 | - | 0.6627 | 66.27% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7707 | 77.07% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.9793 | 97.93% |
| P-glycoprotein inhibitior | - | 0.9716 | 97.16% |
| P-glycoprotein substrate | - | 0.9056 | 90.56% |
| CYP3A4 substrate | - | 0.5809 | 58.09% |
| CYP2C9 substrate | - | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8491 | 84.91% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.9346 | 93.46% |
| CYP2C19 inhibition | - | 0.8641 | 86.41% |
| CYP2D6 inhibition | - | 0.9580 | 95.80% |
| CYP1A2 inhibition | - | 0.6847 | 68.47% |
| CYP2C8 inhibition | - | 0.9854 | 98.54% |
| CYP inhibitory promiscuity | - | 0.9972 | 99.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7084 | 70.84% |
| Eye corrosion | - | 0.9704 | 97.04% |
| Eye irritation | - | 0.6589 | 65.89% |
| Skin irritation | - | 0.5502 | 55.02% |
| Skin corrosion | - | 0.8404 | 84.04% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6886 | 68.86% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5196 | 51.96% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4608 | 46.08% |
| Acute Oral Toxicity (c) | III | 0.4920 | 49.20% |
| Estrogen receptor binding | - | 0.8209 | 82.09% |
| Androgen receptor binding | - | 0.7596 | 75.96% |
| Thyroid receptor binding | - | 0.6796 | 67.96% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8656 | 86.56% |
| PPAR gamma | - | 0.8539 | 85.39% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8811 | 88.11% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.47% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.97% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.61% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.87% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.37% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.10% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73986011 |
| LOTUS | LTS0244859 |
| wikiData | Q105101467 |