2-[Benzylsulfanyl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione
| Internal ID | e8ef8e44-72e8-4e44-bb6f-5ade178ff2d0 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2-[benzylsulfanyl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H28O4S/c1-23(2)10-16(25)20(17(26)11-23)22(29-14-15-8-6-5-7-9-15)21-18(27)12-24(3,4)13-19(21)28/h5-9,25H,10-14H2,1-4H3 |
| InChI Key | MMXGZWWVURJRHL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H28O4S |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.17083054 g/mol |
| Topological Polar Surface Area (TPSA) | 96.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 5.33 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[Benzylsulfanyl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/0e6666e0-858b-11ee-9462-7bfebc0a44bb.jpg "2D Structure of 2-[Benzylsulfanyl-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-5,5-dimethylcyclohexane-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.6458 | 64.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8505 | 85.05% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9010 | 90.10% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8712 | 87.12% |
| P-glycoprotein inhibitior | - | 0.5208 | 52.08% |
| P-glycoprotein substrate | - | 0.8539 | 85.39% |
| CYP3A4 substrate | - | 0.5290 | 52.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8505 | 85.05% |
| CYP3A4 inhibition | - | 0.7361 | 73.61% |
| CYP2C9 inhibition | - | 0.6248 | 62.48% |
| CYP2C19 inhibition | + | 0.7184 | 71.84% |
| CYP2D6 inhibition | - | 0.9006 | 90.06% |
| CYP1A2 inhibition | - | 0.8699 | 86.99% |
| CYP2C8 inhibition | - | 0.7065 | 70.65% |
| CYP inhibitory promiscuity | - | 0.7180 | 71.80% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7113 | 71.13% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | + | 0.5414 | 54.14% |
| Skin irritation | - | 0.7359 | 73.59% |
| Skin corrosion | - | 0.9441 | 94.41% |
| Ames mutagenesis | + | 0.5409 | 54.09% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3750 | 37.50% |
| Micronuclear | - | 0.6341 | 63.41% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.4797 | 47.97% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.5599 | 55.99% |
| Glucocorticoid receptor binding | + | 0.7222 | 72.22% |
| Aromatase binding | + | 0.5877 | 58.77% |
| PPAR gamma | + | 0.7915 | 79.15% |
| Honey bee toxicity | - | 0.9270 | 92.70% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9967 | 99.67% |
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 | 97.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.44% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.93% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.78% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.73% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.42% | 85.14% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10927771 |
| LOTUS | LTS0259958 |
| wikiData | Q104251448 |