(3,5-Dihydroxy-4-methylphenyl)-(2-methoxy-6-methyloxan-2-yl)methanone
| Internal ID | 64131bec-076b-4d98-bcd0-697dc936feb8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | (3,5-dihydroxy-4-methylphenyl)-(2-methoxy-6-methyloxan-2-yl)methanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-9-5-4-6-15(19-3,20-9)14(18)11-7-12(16)10(2)13(17)8-11/h7-9,16-17H,4-6H2,1-3H3 |
| InChI Key | WEKNWYDAJJMTCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.52 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7386 | 73.86% |
| Caco-2 | + | 0.6859 | 68.59% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7318 | 73.18% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.9133 | 91.33% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9140 | 91.40% |
| P-glycoprotein inhibitior | - | 0.9293 | 92.93% |
| P-glycoprotein substrate | - | 0.9164 | 91.64% |
| CYP3A4 substrate | + | 0.5430 | 54.30% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7847 | 78.47% |
| CYP3A4 inhibition | - | 0.7690 | 76.90% |
| CYP2C9 inhibition | - | 0.8763 | 87.63% |
| CYP2C19 inhibition | - | 0.8025 | 80.25% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.5669 | 56.69% |
| CYP2C8 inhibition | - | 0.5887 | 58.87% |
| CYP inhibitory promiscuity | - | 0.8756 | 87.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.7520 | 75.20% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | - | 0.7819 | 78.19% |
| Skin irritation | - | 0.6945 | 69.45% |
| Skin corrosion | - | 0.9339 | 93.39% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6030 | 60.30% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5302 | 53.02% |
| skin sensitisation | - | 0.8558 | 85.58% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8430 | 84.30% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | + | 0.7952 | 79.52% |
| Androgen receptor binding | + | 0.6631 | 66.31% |
| Thyroid receptor binding | + | 0.6259 | 62.59% |
| Glucocorticoid receptor binding | - | 0.5541 | 55.41% |
| Aromatase binding | + | 0.5420 | 54.20% |
| PPAR gamma | + | 0.6952 | 69.52% |
| Honey bee toxicity | - | 0.9546 | 95.46% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5155 | 51.55% |
| Fish aquatic toxicity | + | 0.8991 | 89.91% |
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 | 97.02% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.31% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.51% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.84% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.94% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.74% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.57% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.49% | 94.80% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.09% | 91.19% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.00% | 93.99% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.82% | 91.07% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.79% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.29% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162830697 |
| LOTUS | LTS0201486 |
| wikiData | Q104200147 |