3-[5-(1,3-Dimethyl-2-methylidenecyclohexyl)-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | 2f646dd1-d5f6-4b0b-a6ed-175fcaf562ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones |
| IUPAC Name | 3-[5-(1,3-dimethyl-2-methylidenecyclohexyl)-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-14(10-12-22(4)11-6-7-15(2)16(22)3)8-9-17-20(24)18(23)13-19(26-5)21(17)25/h8,13,15,24H,3,6-7,9-12H2,1-2,4-5H3 |
| InChI Key | IAMSURZACLERPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[5-(1,3-Dimethyl-2-methylidenecyclohexyl)-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7b654910-856f-11ee-b4e6-e15204b9a019.jpg "2D Structure of 3-[5-(1,3-Dimethyl-2-methylidenecyclohexyl)-3-methylpent-2-enyl]-2-hydroxy-5-methoxycyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.5275 | 52.75% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8523 | 85.23% |
| OATP1B3 inhibitior | + | 0.8726 | 87.26% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6521 | 65.21% |
| BSEP inhibitior | + | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.5254 | 52.54% |
| P-glycoprotein substrate | - | 0.6644 | 66.44% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.7918 | 79.18% |
| CYP2C9 inhibition | - | 0.8135 | 81.35% |
| CYP2C19 inhibition | - | 0.7663 | 76.63% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8737 | 87.37% |
| CYP2C8 inhibition | + | 0.4749 | 47.49% |
| CYP inhibitory promiscuity | - | 0.9282 | 92.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8714 | 87.14% |
| Carcinogenicity (trinary) | Non-required | 0.6787 | 67.87% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8524 | 85.24% |
| Skin irritation | - | 0.6137 | 61.37% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.5755 | 57.55% |
| skin sensitisation | - | 0.7287 | 72.87% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6253 | 62.53% |
| Acute Oral Toxicity (c) | III | 0.6322 | 63.22% |
| Estrogen receptor binding | + | 0.6922 | 69.22% |
| Androgen receptor binding | + | 0.7474 | 74.74% |
| Thyroid receptor binding | + | 0.7015 | 70.15% |
| Glucocorticoid receptor binding | + | 0.7439 | 74.39% |
| Aromatase binding | + | 0.6885 | 68.85% |
| PPAR gamma | + | 0.7286 | 72.86% |
| Honey bee toxicity | - | 0.7177 | 71.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 98.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.71% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.14% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.50% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.59% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.70% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.22% | 97.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.50% | 92.68% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.33% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.27% | 91.07% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 84.20% | 85.30% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.62% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.85% | 91.49% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.27% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85152920 |
| LOTUS | LTS0029916 |
| wikiData | Q105036194 |