4,5-Dihydroxy-10-methyloxecane-2,7-dione
| Internal ID | 172f2ab8-3503-4956-86eb-a9986cc854f0 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | 4,5-dihydroxy-10-methyloxecane-2,7-dione |
| SMILES (Canonical) | CC1CCC(=O)CC(C(CC(=O)O1)O)O |
| SMILES (Isomeric) | CC1CCC(=O)CC(C(CC(=O)O1)O)O |
| InChI | InChI=1S/C10H16O5/c1-6-2-3-7(11)4-8(12)9(13)5-10(14)15-6/h6,8-9,12-13H,2-5H2,1H3 |
| InChI Key | JTOYXZZLKBAIEJ-UHFFFAOYSA-N |
| Popularity | 3 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 | -0.90 |
| Atomic LogP (AlogP) | -0.22 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| AKOS040738648 |
| NCGC00381387-02 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7910 | 79.10% |
| Caco-2 | + | 0.5217 | 52.17% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7707 | 77.07% |
| OATP2B1 inhibitior | - | 0.8481 | 84.81% |
| OATP1B1 inhibitior | + | 0.9376 | 93.76% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9071 | 90.71% |
| BSEP inhibitior | - | 0.9340 | 93.40% |
| P-glycoprotein inhibitior | - | 0.9443 | 94.43% |
| P-glycoprotein substrate | - | 0.9179 | 91.79% |
| CYP3A4 substrate | - | 0.6091 | 60.91% |
| CYP2C9 substrate | - | 0.8075 | 80.75% |
| CYP2D6 substrate | - | 0.8468 | 84.68% |
| 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 | - | 0.9857 | 98.57% |
| 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 | - | 0.6773 | 67.73% |
| Skin irritation | - | 0.5502 | 55.02% |
| Skin corrosion | - | 0.8404 | 84.04% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5923 | 59.23% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5196 | 51.96% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5831 | 58.31% |
| Acute Oral Toxicity (c) | III | 0.4920 | 49.20% |
| Estrogen receptor binding | - | 0.8224 | 82.24% |
| Androgen receptor binding | - | 0.7719 | 77.19% |
| Thyroid receptor binding | - | 0.8041 | 80.41% |
| Glucocorticoid receptor binding | - | 0.7760 | 77.60% |
| Aromatase binding | - | 0.8970 | 89.70% |
| PPAR gamma | - | 0.8153 | 81.53% |
| Honey bee toxicity | - | 0.9635 | 96.35% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 91.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.86% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.46% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.45% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.60% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.32% | 96.09% |
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 | 73657095 |
| LOTUS | LTS0044437 |
| wikiData | Q104169856 |