3-Hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxy-benzoic acid methyl ester
| Internal ID | c05e95be-4d6d-4f8a-a36d-676664a0cf06 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | methyl 3-hydroxy-2-(2-hydroxy-6-methoxy-4-methylbenzoyl)-5-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H18O7/c1-9-5-12(19)16(14(6-9)24-3)17(21)15-11(18(22)25-4)7-10(23-2)8-13(15)20/h5-8,19-20H,1-4H3 |
| InChI Key | XJWDUCZIIDUZSH-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H18O7 |
| Molecular Weight | 346.30 g/mol |
| Exact Mass | 346.10525291 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9747 | 97.47% |
| Caco-2 | + | 0.8185 | 81.85% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.9231 | 92.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9202 | 92.02% |
| OATP1B3 inhibitior | - | 0.3910 | 39.10% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6409 | 64.09% |
| P-glycoprotein inhibitior | + | 0.5867 | 58.67% |
| P-glycoprotein substrate | - | 0.8641 | 86.41% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.8528 | 85.28% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.8603 | 86.03% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.8949 | 89.49% |
| CYP1A2 inhibition | - | 0.5801 | 58.01% |
| CYP2C8 inhibition | + | 0.5423 | 54.23% |
| CYP inhibitory promiscuity | - | 0.7872 | 78.72% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6389 | 63.89% |
| Carcinogenicity (trinary) | Non-required | 0.6837 | 68.37% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.7451 | 74.51% |
| Skin irritation | - | 0.8415 | 84.15% |
| Skin corrosion | - | 0.9786 | 97.86% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5529 | 55.29% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6802 | 68.02% |
| skin sensitisation | - | 0.9778 | 97.78% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6170 | 61.70% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5637 | 56.37% |
| Acute Oral Toxicity (c) | II | 0.7508 | 75.08% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | + | 0.5735 | 57.35% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.7894 | 78.94% |
| Aromatase binding | + | 0.5460 | 54.60% |
| PPAR gamma | + | 0.6839 | 68.39% |
| Honey bee toxicity | - | 0.9061 | 90.61% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 94.93% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.56% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.35% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.69% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.56% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.15% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.90% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.89% | 99.15% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.02% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.67% | 95.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 87.38% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.20% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139683770 |
| LOTUS | LTS0230652 |
| wikiData | Q105329268 |