Moniliphenone
| Internal ID | d7ffb4b2-3dad-46f7-bf21-215d3f00ccab |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H14O6/c1-8-6-11(18)14(12(19)7-8)15(20)13-9(16(21)22-2)4-3-5-10(13)17/h3-7,17-19H,1-2H3 |
| InChI Key | OLWGLSCBBRIVGJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C16H14O6 |
| Molecular Weight | 302.28 g/mol |
| Exact Mass | 302.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 104022-80-2 |
| A7CKL9GUM3 |
| methyl 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxybenzoate |
| 2-(2,6-Dihydroxy-4-methylbenzoyl)-3-hydroxybenzoic acid methyl ester |
| Benzoic acid, 2-(2,6-dihydroxy-4-methylbenzoyl)-3-hydroxy-, methyl ester |
| UNII-A7CKL9GUM3 |
| ACon1_001547 |
| NCGC00180393-01 |
| BRD-K30221420-001-01-1 |
| Q27896882 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | + | 0.7525 | 75.25% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8821 | 88.21% |
| OATP2B1 inhibitior | - | 0.7126 | 71.26% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | - | 0.2469 | 24.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7187 | 71.87% |
| P-glycoprotein inhibitior | - | 0.7835 | 78.35% |
| P-glycoprotein substrate | - | 0.9113 | 91.13% |
| CYP3A4 substrate | - | 0.5334 | 53.34% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.8435 | 84.35% |
| CYP2C9 inhibition | + | 0.5056 | 50.56% |
| CYP2C19 inhibition | - | 0.7732 | 77.32% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.5638 | 56.38% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6754 | 67.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7256 | 72.56% |
| Carcinogenicity (trinary) | Non-required | 0.7611 | 76.11% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.8670 | 86.70% |
| Skin irritation | - | 0.7537 | 75.37% |
| Skin corrosion | - | 0.9097 | 90.97% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6714 | 67.14% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | - | 0.9477 | 94.77% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5747 | 57.47% |
| Acute Oral Toxicity (c) | II | 0.5182 | 51.82% |
| Estrogen receptor binding | + | 0.8267 | 82.67% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | - | 0.5717 | 57.17% |
| Glucocorticoid receptor binding | + | 0.8666 | 86.66% |
| Aromatase binding | - | 0.4888 | 48.88% |
| PPAR gamma | + | 0.5831 | 58.31% |
| Honey bee toxicity | - | 0.9673 | 96.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 93.11% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.50% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.96% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.44% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.13% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.89% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.59% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.69% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.07% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.92% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.43% | 91.24% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.64% | 99.15% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.33% | 91.19% |
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 | 14890912 |
| LOTUS | LTS0209477 |
| wikiData | Q27896882 |