2-Hydroxy-5-methyl-1-phenylhex-1-en-3-one
| Internal ID | 3f6660c1-ba6d-4b8c-94f1-8392e0c47cbc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 2-hydroxy-5-methyl-1-phenylhex-1-en-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,9-10,15H,8H2,1-2H3 |
| InChI Key | RPSUFEMNNHGYMO-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C13H16O2 |
| Molecular Weight | 204.26 g/mol |
| Exact Mass | 204.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.20 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8978 | 89.78% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.7039 | 70.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8438 | 84.38% |
| P-glycoprotein inhibitior | - | 0.9654 | 96.54% |
| P-glycoprotein substrate | - | 0.9361 | 93.61% |
| CYP3A4 substrate | - | 0.7424 | 74.24% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | - | 0.7986 | 79.86% |
| CYP3A4 inhibition | - | 0.8450 | 84.50% |
| CYP2C9 inhibition | - | 0.7359 | 73.59% |
| CYP2C19 inhibition | - | 0.8287 | 82.87% |
| CYP2D6 inhibition | - | 0.8657 | 86.57% |
| CYP1A2 inhibition | - | 0.7025 | 70.25% |
| CYP2C8 inhibition | - | 0.9530 | 95.30% |
| CYP inhibitory promiscuity | - | 0.7614 | 76.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6246 | 62.46% |
| Carcinogenicity (trinary) | Non-required | 0.6841 | 68.41% |
| Eye corrosion | - | 0.7946 | 79.46% |
| Eye irritation | + | 0.6959 | 69.59% |
| Skin irritation | + | 0.6312 | 63.12% |
| Skin corrosion | - | 0.7810 | 78.10% |
| Ames mutagenesis | - | 0.7554 | 75.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5367 | 53.67% |
| Micronuclear | - | 0.8841 | 88.41% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.9533 | 95.33% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6916 | 69.16% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | - | 0.8354 | 83.54% |
| Androgen receptor binding | - | 0.5186 | 51.86% |
| Thyroid receptor binding | - | 0.6004 | 60.04% |
| Glucocorticoid receptor binding | - | 0.7895 | 78.95% |
| Aromatase binding | - | 0.7075 | 70.75% |
| PPAR gamma | - | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.9780 | 97.80% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8842 | 88.42% |
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 | 96.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.51% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.39% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.82% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.46% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.42% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.52% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.74% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.20% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 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 | 162814423 |
| LOTUS | LTS0024075 |
| wikiData | Q104196835 |