(E)-1-(2,4-Dihydroxy-3,5-dimethylphenyl)hex-2-en-1-one
| Internal ID | 52530990-e873-4bd8-84b7-ba9dbf7ee18b |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols |
| IUPAC Name | (E)-1-(2,4-dihydroxy-3,5-dimethylphenyl)hex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O3/c1-4-5-6-7-12(15)11-8-9(2)13(16)10(3)14(11)17/h6-8,16-17H,4-5H2,1-3H3/b7-6+ |
| InChI Key | NVCDMNDQOPHHAQ-VOTSOKGWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H18O3 |
| Molecular Weight | 234.29 g/mol |
| Exact Mass | 234.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 1675245-99-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.7839 | 78.39% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7960 | 79.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7852 | 78.52% |
| OATP1B3 inhibitior | + | 0.9690 | 96.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8770 | 87.70% |
| P-glycoprotein inhibitior | - | 0.9630 | 96.30% |
| P-glycoprotein substrate | - | 0.9170 | 91.70% |
| CYP3A4 substrate | - | 0.6204 | 62.04% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | + | 0.5552 | 55.52% |
| CYP2C9 inhibition | + | 0.6369 | 63.69% |
| CYP2C19 inhibition | + | 0.6171 | 61.71% |
| CYP2D6 inhibition | - | 0.7424 | 74.24% |
| CYP1A2 inhibition | + | 0.8245 | 82.45% |
| CYP2C8 inhibition | - | 0.7127 | 71.27% |
| CYP inhibitory promiscuity | + | 0.6716 | 67.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7645 | 76.45% |
| Carcinogenicity (trinary) | Non-required | 0.7074 | 70.74% |
| Eye corrosion | - | 0.7629 | 76.29% |
| Eye irritation | - | 0.5438 | 54.38% |
| Skin irritation | - | 0.5608 | 56.08% |
| Skin corrosion | - | 0.7051 | 70.51% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6524 | 65.24% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | + | 0.8583 | 85.83% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8188 | 81.88% |
| Acute Oral Toxicity (c) | III | 0.7269 | 72.69% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | - | 0.5311 | 53.11% |
| Thyroid receptor binding | - | 0.5790 | 57.90% |
| Glucocorticoid receptor binding | + | 0.8313 | 83.13% |
| Aromatase binding | + | 0.5211 | 52.11% |
| PPAR gamma | + | 0.6808 | 68.08% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9760 | 97.60% |
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 | 91.39% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.78% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.05% | 89.34% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.49% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.90% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.52% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.25% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.08% | 96.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.54% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102602382 |
| LOTUS | LTS0171277 |
| wikiData | Q104248873 |