5-[1-(4-Hydroxyphenyl)prop-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione
| Internal ID | 16cce688-1e92-401f-9a7b-fcb2eb029436 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones |
| IUPAC Name | 5-[1-(4-hydroxyphenyl)prop-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H16O5/c1-4-12(10-5-7-11(18)8-6-10)13-9-14(19)16(21-2)17(22-3)15(13)20/h4-9,12,18H,1H2,2-3H3 |
| InChI Key | XQFOJEJSFFKOCN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16O5 |
| Molecular Weight | 300.30 g/mol |
| Exact Mass | 300.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 5-[1-(4-Hydroxyphenyl)prop-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5-1-4-hydroxyphenylprop-2-enyl-23-dimethoxycyclohexa-25-diene-14-dione.jpg "2D Structure of 5-[1-(4-Hydroxyphenyl)prop-2-enyl]-2,3-dimethoxycyclohexa-2,5-diene-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.6846 | 68.46% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8384 | 83.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9169 | 91.69% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6802 | 68.02% |
| P-glycoprotein inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.7964 | 79.64% |
| CYP3A4 substrate | - | 0.5236 | 52.36% |
| CYP2C9 substrate | - | 0.7821 | 78.21% |
| CYP2D6 substrate | - | 0.8529 | 85.29% |
| CYP3A4 inhibition | + | 0.5349 | 53.49% |
| CYP2C9 inhibition | - | 0.8237 | 82.37% |
| CYP2C19 inhibition | + | 0.6681 | 66.81% |
| CYP2D6 inhibition | - | 0.8741 | 87.41% |
| CYP1A2 inhibition | + | 0.6184 | 61.84% |
| CYP2C8 inhibition | - | 0.8646 | 86.46% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7196 | 71.96% |
| Carcinogenicity (trinary) | Non-required | 0.6440 | 64.40% |
| Eye corrosion | - | 0.9501 | 95.01% |
| Eye irritation | - | 0.6206 | 62.06% |
| Skin irritation | - | 0.6487 | 64.87% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6671 | 66.71% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.6100 | 61.00% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5226 | 52.26% |
| Acute Oral Toxicity (c) | III | 0.4759 | 47.59% |
| Estrogen receptor binding | + | 0.6377 | 63.77% |
| Androgen receptor binding | + | 0.7735 | 77.35% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6202 | 62.02% |
| Aromatase binding | - | 0.5664 | 56.64% |
| PPAR gamma | - | 0.4933 | 49.33% |
| Honey bee toxicity | - | 0.7492 | 74.92% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 | 96.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.19% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.03% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.80% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74977399 |
| LOTUS | LTS0145119 |
| wikiData | Q105339666 |