Methyl 2-(3-chloro-2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate
| Internal ID | 78d4521a-11f4-4181-954a-efdef975bccb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 2-(3-chloro-2,6-dihydroxy-4-methylbenzoyl)-5-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H15ClO7/c1-7-4-10(20)13(16(22)14(7)18)15(21)12-9(17(23)25-3)5-8(19)6-11(12)24-2/h4-6,19-20,22H,1-3H3 |
| InChI Key | HPOJWMIHHBGCAZ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C17H15ClO7 |
| Molecular Weight | 366.70 g/mol |
| Exact Mass | 366.0506305 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL4070474 |
| Methyl 2-(3-chloro-2,6-dihydroxy-4-methyl-benzoyl)-5-hydroxy-3-methoxy-benzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9535 | 95.35% |
| Caco-2 | + | 0.7979 | 79.79% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8535 | 85.35% |
| OATP2B1 inhibitior | - | 0.7127 | 71.27% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | - | 0.3945 | 39.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5919 | 59.19% |
| P-glycoprotein inhibitior | - | 0.7593 | 75.93% |
| P-glycoprotein substrate | - | 0.7521 | 75.21% |
| CYP3A4 substrate | + | 0.5658 | 56.58% |
| CYP2C9 substrate | - | 0.8251 | 82.51% |
| CYP2D6 substrate | - | 0.8622 | 86.22% |
| CYP3A4 inhibition | - | 0.8940 | 89.40% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.8031 | 80.31% |
| CYP2D6 inhibition | - | 0.9020 | 90.20% |
| CYP1A2 inhibition | - | 0.5946 | 59.46% |
| CYP2C8 inhibition | + | 0.7965 | 79.65% |
| CYP inhibitory promiscuity | - | 0.6173 | 61.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6364 | 63.64% |
| Carcinogenicity (trinary) | Non-required | 0.4978 | 49.78% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.5162 | 51.62% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5148 | 51.48% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.5940 | 59.40% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5773 | 57.73% |
| Acute Oral Toxicity (c) | II | 0.4685 | 46.85% |
| Estrogen receptor binding | + | 0.8504 | 85.04% |
| Androgen receptor binding | + | 0.5435 | 54.35% |
| Thyroid receptor binding | + | 0.5645 | 56.45% |
| Glucocorticoid receptor binding | + | 0.7948 | 79.48% |
| Aromatase binding | + | 0.6123 | 61.23% |
| PPAR gamma | + | 0.7883 | 78.83% |
| Honey bee toxicity | - | 0.9404 | 94.04% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6634 | 66.34% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 97.91% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.65% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 90.52% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.29% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.25% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.19% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.79% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.53% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.93% | 89.62% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.12% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.33% | 91.07% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.07% | 96.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.42% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.15% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10406624 |
| LOTUS | LTS0039286 |
| wikiData | Q105031788 |