4-Hex-4-enoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione
| Internal ID | 9af076db-6cc0-4d8c-a2ab-cd70a2226de4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > O-benzoquinones |
| IUPAC Name | 4-hex-4-enoyl-5-hydroxy-3,6-dimethylcyclohexa-3,5-diene-1,2-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16O4/c1-4-5-6-7-10(15)11-8(2)13(17)14(18)9(3)12(11)16/h4-5,16H,6-7H2,1-3H3 |
| InChI Key | AXEZOCXIWCSNHL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 71.40 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9603 | 96.03% |
| Caco-2 | + | 0.9018 | 90.18% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8262 | 82.62% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.7815 | 78.15% |
| OATP1B3 inhibitior | + | 0.9564 | 95.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7435 | 74.35% |
| P-glycoprotein inhibitior | - | 0.9368 | 93.68% |
| P-glycoprotein substrate | - | 0.9435 | 94.35% |
| CYP3A4 substrate | - | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.8712 | 87.12% |
| CYP2C19 inhibition | - | 0.7831 | 78.31% |
| CYP2D6 inhibition | - | 0.7447 | 74.47% |
| CYP1A2 inhibition | - | 0.8482 | 84.82% |
| CYP2C8 inhibition | - | 0.9479 | 94.79% |
| CYP inhibitory promiscuity | - | 0.8992 | 89.92% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7950 | 79.50% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | - | 0.5748 | 57.48% |
| Skin irritation | + | 0.5714 | 57.14% |
| Skin corrosion | - | 0.9080 | 90.80% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4322 | 43.22% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5555 | 55.55% |
| skin sensitisation | - | 0.6108 | 61.08% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6041 | 60.41% |
| Acute Oral Toxicity (c) | III | 0.6857 | 68.57% |
| Estrogen receptor binding | - | 0.5645 | 56.45% |
| Androgen receptor binding | - | 0.5631 | 56.31% |
| Thyroid receptor binding | - | 0.7677 | 76.77% |
| Glucocorticoid receptor binding | + | 0.5735 | 57.35% |
| Aromatase binding | - | 0.6911 | 69.11% |
| PPAR gamma | - | 0.5424 | 54.24% |
| Honey bee toxicity | - | 0.9347 | 93.47% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8399 | 83.99% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.96% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.39% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.03% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.00% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 73115642 |
| LOTUS | LTS0215040 |
| wikiData | Q103816514 |