(5,6-Dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl) acetate
| Internal ID | 768c068f-f637-463e-860e-7170df164521 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (5,6-dihydroxy-4-methoxy-6-methyl-2-oxocyclohex-3-en-1-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1C(=O)C=C(C(C1(C)O)O)OC |
| SMILES (Isomeric) | CC(=O)OC1C(=O)C=C(C(C1(C)O)O)OC |
| InChI | InChI=1S/C10H14O6/c1-5(11)16-9-6(12)4-7(15-3)8(13)10(9,2)14/h4,8-9,13-14H,1-3H3 |
| InChI Key | ODYIVPXZDYKWBQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O6 |
| Molecular Weight | 230.21 g/mol |
| Exact Mass | 230.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9070 | 90.70% |
| Caco-2 | - | 0.7315 | 73.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8472 | 84.72% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9150 | 91.50% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9360 | 93.60% |
| P-glycoprotein inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein substrate | - | 0.8524 | 85.24% |
| CYP3A4 substrate | + | 0.5454 | 54.54% |
| CYP2C9 substrate | - | 0.7887 | 78.87% |
| CYP2D6 substrate | - | 0.8883 | 88.83% |
| CYP3A4 inhibition | - | 0.9333 | 93.33% |
| CYP2C9 inhibition | - | 0.9510 | 95.10% |
| CYP2C19 inhibition | - | 0.9394 | 93.94% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.9548 | 95.48% |
| CYP2C8 inhibition | - | 0.9314 | 93.14% |
| CYP inhibitory promiscuity | - | 0.9743 | 97.43% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7261 | 72.61% |
| Carcinogenicity (trinary) | Non-required | 0.5590 | 55.90% |
| Eye corrosion | - | 0.9545 | 95.45% |
| Eye irritation | - | 0.7285 | 72.85% |
| Skin irritation | - | 0.6500 | 65.00% |
| Skin corrosion | - | 0.9485 | 94.85% |
| Ames mutagenesis | - | 0.7454 | 74.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6866 | 68.66% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5889 | 58.89% |
| skin sensitisation | - | 0.7028 | 70.28% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6537 | 65.37% |
| Acute Oral Toxicity (c) | IV | 0.4625 | 46.25% |
| Estrogen receptor binding | + | 0.6821 | 68.21% |
| Androgen receptor binding | - | 0.5784 | 57.84% |
| Thyroid receptor binding | - | 0.6573 | 65.73% |
| Glucocorticoid receptor binding | - | 0.5701 | 57.01% |
| Aromatase binding | - | 0.8277 | 82.77% |
| PPAR gamma | - | 0.5325 | 53.25% |
| Honey bee toxicity | - | 0.7395 | 73.95% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9063 | 90.63% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.43% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.25% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.01% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.18% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.72% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.41% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.73% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163064182 |
| LOTUS | LTS0198377 |
| wikiData | Q104193284 |