Phomalone
| Internal ID | 023a9e03-bb3e-48f4-a638-bf128e2d03c6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one |
| SMILES (Canonical) | CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC |
| SMILES (Isomeric) | CCCC(=O)C1=C(C=C(C(=C1O)CCO)O)OC |
| InChI | InChI=1S/C13H18O5/c1-3-4-9(15)12-11(18-2)7-10(16)8(5-6-14)13(12)17/h7,14,16-17H,3-6H2,1-2H3 |
| InChI Key | PTBQWWHUOMDVFS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O5 |
| Molecular Weight | 254.28 g/mol |
| Exact Mass | 254.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.62 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| 159768-89-5 |
| 1-[2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl]butan-1-one |
| 1-(2,4-Dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)butan-1-one |
| DTXSID10166722 |
| CHEBI:182590 |
| Phomalone, >=95% (LC/MS-UV) |
| AKOS040735667 |
| 1-Butanone, 1-(2,4-dihydroxy-3-(2-hydroxyethyl)-6-methoxyphenyl)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | + | 0.7459 | 74.59% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8688 | 86.88% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.7708 | 77.08% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8088 | 80.88% |
| P-glycoprotein inhibitior | - | 0.8825 | 88.25% |
| P-glycoprotein substrate | - | 0.6489 | 64.89% |
| CYP3A4 substrate | - | 0.5413 | 54.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7961 | 79.61% |
| CYP3A4 inhibition | - | 0.6620 | 66.20% |
| CYP2C9 inhibition | - | 0.7591 | 75.91% |
| CYP2C19 inhibition | - | 0.7041 | 70.41% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | + | 0.7384 | 73.84% |
| CYP2C8 inhibition | + | 0.5992 | 59.92% |
| CYP inhibitory promiscuity | - | 0.7743 | 77.43% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.7599 | 75.99% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | + | 0.8734 | 87.34% |
| Skin irritation | - | 0.7405 | 74.05% |
| Skin corrosion | - | 0.9389 | 93.89% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6383 | 63.83% |
| Micronuclear | - | 0.8941 | 89.41% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6673 | 66.73% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7470 | 74.70% |
| Acute Oral Toxicity (c) | III | 0.7558 | 75.58% |
| Estrogen receptor binding | + | 0.7310 | 73.10% |
| Androgen receptor binding | - | 0.6993 | 69.93% |
| Thyroid receptor binding | - | 0.6681 | 66.81% |
| Glucocorticoid receptor binding | + | 0.7069 | 70.69% |
| Aromatase binding | - | 0.7651 | 76.51% |
| PPAR gamma | + | 0.5676 | 56.76% |
| Honey bee toxicity | - | 0.9413 | 94.13% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8004 | 80.04% |
| Fish aquatic toxicity | + | 0.6706 | 67.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.38% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.74% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.70% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.09% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.31% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.44% | 86.92% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.21% | 90.20% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.58% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.57% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.41% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.79% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 178026 |
| LOTUS | LTS0192783 |
| wikiData | Q83035955 |