3-Hydroxy-2-(5-methyl-4-hexenoyl)benzyl acetate
| Internal ID | e6ed309d-a5d4-422c-a461-1ce98a29be9a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | [3-hydroxy-2-(5-methylhex-4-enoyl)phenyl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H20O4/c1-11(2)6-4-8-14(18)16-13(10-20-12(3)17)7-5-9-15(16)19/h5-7,9,19H,4,8,10H2,1-3H3 |
| InChI Key | RFTZQMIDFYAFSM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H20O4 |
| Molecular Weight | 276.33 g/mol |
| Exact Mass | 276.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.38 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| 3-Hydroxy-2-(5-methyl-4-hexenoyl)benzyl acetate |
| CHEMBL1997501 |
| [3-hydroxy-2-(5-methylhex-4-enoyl)phenyl]methyl acetate |
| NSC-666852 |
| NCI60_023322 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9870 | 98.70% |
| Caco-2 | + | 0.8094 | 80.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9464 | 94.64% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9012 | 90.12% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6168 | 61.68% |
| P-glycoprotein inhibitior | - | 0.8852 | 88.52% |
| P-glycoprotein substrate | - | 0.9274 | 92.74% |
| CYP3A4 substrate | - | 0.5150 | 51.50% |
| CYP2C9 substrate | + | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | + | 0.6506 | 65.06% |
| CYP2C19 inhibition | + | 0.7672 | 76.72% |
| CYP2D6 inhibition | - | 0.7441 | 74.41% |
| CYP1A2 inhibition | + | 0.8585 | 85.85% |
| CYP2C8 inhibition | - | 0.7030 | 70.30% |
| CYP inhibitory promiscuity | - | 0.6778 | 67.78% |
| UGT catelyzed | + | 0.7362 | 73.62% |
| Carcinogenicity (binary) | - | 0.7650 | 76.50% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | + | 0.7561 | 75.61% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.9735 | 97.35% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5751 | 57.51% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5574 | 55.74% |
| skin sensitisation | - | 0.5968 | 59.68% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6912 | 69.12% |
| Acute Oral Toxicity (c) | III | 0.6345 | 63.45% |
| Estrogen receptor binding | + | 0.5814 | 58.14% |
| Androgen receptor binding | - | 0.6504 | 65.04% |
| Thyroid receptor binding | - | 0.6767 | 67.67% |
| Glucocorticoid receptor binding | + | 0.6400 | 64.00% |
| Aromatase binding | - | 0.6599 | 65.99% |
| PPAR gamma | + | 0.7193 | 71.93% |
| Honey bee toxicity | - | 0.8084 | 80.84% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 96.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.79% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.62% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.65% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.87% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.40% | 91.24% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.00% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
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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| Bothriocline longipes |
| PubChem | 380976 |
| LOTUS | LTS0144440 |
| wikiData | Q105235635 |