Brialmontin 2
| Internal ID | dbd97037-dd44-4708-85f0-c11d050f3476 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (3-methoxy-2,5,6-trimethylphenyl) 2-hydroxy-4-methoxy-3,5,6-trimethylbenzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)O)C)OC |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C)OC(=O)C2=C(C(=C(C(=C2C)C)OC)C)O)C)OC |
| InChI | InChI=1S/C21H26O5/c1-10-9-16(24-7)14(5)20(11(10)2)26-21(23)17-12(3)13(4)19(25-8)15(6)18(17)22/h9,22H,1-8H3 |
| InChI Key | NJHFJFIKXZJXPS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H26O5 |
| Molecular Weight | 358.40 g/mol |
| Exact Mass | 358.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| (3-methoxy-2,5,6-trimethylphenyl) 2-hydroxy-4-methoxy-3,5,6-trimethylbenzoate |
| RefChem:121409 |
| CHEBI:227140 |
| 128585-09-1 |
| 3-Methoxy-2,5,6-trimethylphenyl 2-hydroxy-4-methoxy-3,5,6-trimethylbenzoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8040 | 80.40% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9131 | 91.31% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | - | 0.5779 | 57.79% |
| P-glycoprotein substrate | - | 0.8731 | 87.31% |
| CYP3A4 substrate | - | 0.5368 | 53.68% |
| CYP2C9 substrate | - | 0.8076 | 80.76% |
| CYP2D6 substrate | - | 0.8516 | 85.16% |
| CYP3A4 inhibition | - | 0.8814 | 88.14% |
| CYP2C9 inhibition | - | 0.9632 | 96.32% |
| CYP2C19 inhibition | - | 0.7954 | 79.54% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.5904 | 59.04% |
| CYP inhibitory promiscuity | - | 0.6536 | 65.36% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6515 | 65.15% |
| Carcinogenicity (trinary) | Non-required | 0.6592 | 65.92% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | + | 0.8799 | 87.99% |
| Skin irritation | - | 0.7652 | 76.52% |
| Skin corrosion | - | 0.9938 | 99.38% |
| Ames mutagenesis | - | 0.6264 | 62.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6836 | 68.36% |
| Micronuclear | + | 0.5607 | 56.07% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | - | 0.9777 | 97.77% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5836 | 58.36% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8098 | 80.98% |
| Acute Oral Toxicity (c) | II | 0.5760 | 57.60% |
| Estrogen receptor binding | + | 0.7262 | 72.62% |
| Androgen receptor binding | - | 0.5145 | 51.45% |
| Thyroid receptor binding | + | 0.5672 | 56.72% |
| Glucocorticoid receptor binding | + | 0.5756 | 57.56% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6845 | 68.45% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 | 91.99% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.97% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.96% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.98% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.88% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.79% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.77% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.42% | 91.07% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.33% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.18% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
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 | 14680316 |
| LOTUS | LTS0166507 |
| wikiData | Q104172559 |