1-(2,6-Dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one
| Internal ID | 7d9c7f31-1e0a-4b0c-99e0-e2851496be99 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Xylenes > Xylenols |
| IUPAC Name | 1-(2,6-dihydroxy-3,5-dimethylphenyl)hexa-2,4-dien-1-one |
| SMILES (Canonical) | CC=CC=CC(=O)C1=C(C(=CC(=C1O)C)C)O |
| SMILES (Isomeric) | CC=CC=CC(=O)C1=C(C(=CC(=C1O)C)C)O |
| InChI | InChI=1S/C14H16O3/c1-4-5-6-7-11(15)12-13(16)9(2)8-10(3)14(12)17/h4-8,16-17H,1-3H3 |
| InChI Key | QKVDPCKPCVREGL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H16O3 |
| Molecular Weight | 232.27 g/mol |
| Exact Mass | 232.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.8760 | 87.60% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8276 | 82.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9760 | 97.60% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6825 | 68.25% |
| P-glycoprotein inhibitior | - | 0.9125 | 91.25% |
| P-glycoprotein substrate | - | 0.9709 | 97.09% |
| CYP3A4 substrate | - | 0.6191 | 61.91% |
| CYP2C9 substrate | - | 0.7925 | 79.25% |
| CYP2D6 substrate | - | 0.8666 | 86.66% |
| CYP3A4 inhibition | + | 0.6824 | 68.24% |
| CYP2C9 inhibition | - | 0.5416 | 54.16% |
| CYP2C19 inhibition | - | 0.5125 | 51.25% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | + | 0.7730 | 77.30% |
| CYP2C8 inhibition | - | 0.8092 | 80.92% |
| CYP inhibitory promiscuity | + | 0.6211 | 62.11% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7583 | 75.83% |
| Carcinogenicity (trinary) | Non-required | 0.7300 | 73.00% |
| Eye corrosion | + | 0.6103 | 61.03% |
| Eye irritation | + | 0.7896 | 78.96% |
| Skin irritation | + | 0.7515 | 75.15% |
| Skin corrosion | - | 0.6198 | 61.98% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7256 | 72.56% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8875 | 88.75% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7485 | 74.85% |
| Acute Oral Toxicity (c) | III | 0.8808 | 88.08% |
| Estrogen receptor binding | + | 0.7434 | 74.34% |
| Androgen receptor binding | + | 0.5529 | 55.29% |
| Thyroid receptor binding | + | 0.6943 | 69.43% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.6259 | 62.59% |
| PPAR gamma | + | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.9748 | 97.48% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 94.74% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.01% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.21% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.38% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.65% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.14% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.16% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162880178 |
| LOTUS | LTS0120411 |
| wikiData | Q105223361 |