2,3-Dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione
| Internal ID | b2dcbb31-e83a-4ed1-b47c-79c7c6eb8745 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2,3-dimethoxy-5,6-dimethylcyclohex-2-ene-1,4-dione |
| SMILES (Canonical) | CC1C(C(=O)C(=C(C1=O)OC)OC)C |
| SMILES (Isomeric) | CC1C(C(=O)C(=C(C1=O)OC)OC)C |
| InChI | InChI=1S/C10H14O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h5-6H,1-4H3 |
| InChI Key | OTGRRZBXIQUVOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14O4 |
| Molecular Weight | 198.22 g/mol |
| Exact Mass | 198.08920892 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | + | 0.5604 | 56.04% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8170 | 81.70% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9674 | 96.74% |
| OATP1B3 inhibitior | + | 0.9749 | 97.49% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | - | 0.9158 | 91.58% |
| P-glycoprotein substrate | - | 0.9822 | 98.22% |
| CYP3A4 substrate | - | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | - | 0.8013 | 80.13% |
| CYP2C9 inhibition | - | 0.9787 | 97.87% |
| CYP2C19 inhibition | - | 0.8280 | 82.80% |
| CYP2D6 inhibition | - | 0.9214 | 92.14% |
| CYP1A2 inhibition | - | 0.7899 | 78.99% |
| CYP2C8 inhibition | - | 0.9932 | 99.32% |
| CYP inhibitory promiscuity | - | 0.7941 | 79.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6989 | 69.89% |
| Carcinogenicity (trinary) | Non-required | 0.6098 | 60.98% |
| Eye corrosion | - | 0.7451 | 74.51% |
| Eye irritation | + | 0.8118 | 81.18% |
| Skin irritation | - | 0.6860 | 68.60% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.8454 | 84.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6271 | 62.71% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6799 | 67.99% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6852 | 68.52% |
| Acute Oral Toxicity (c) | III | 0.3533 | 35.33% |
| Estrogen receptor binding | - | 0.6977 | 69.77% |
| Androgen receptor binding | - | 0.6404 | 64.04% |
| Thyroid receptor binding | - | 0.6402 | 64.02% |
| Glucocorticoid receptor binding | - | 0.8819 | 88.19% |
| Aromatase binding | - | 0.8250 | 82.50% |
| PPAR gamma | - | 0.8428 | 84.28% |
| Honey bee toxicity | - | 0.8882 | 88.82% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8575 | 85.75% |
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 | 86.77% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.61% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.45% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12310244 |
| LOTUS | LTS0112630 |
| wikiData | Q105199629 |