Ceratinophenol A
| Internal ID | 1f616ef2-601d-4975-9da9-f0601c45fcdc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Methoxybenzoic acids and derivatives > O-methoxybenzoic acids and derivatives |
| IUPAC Name | ethyl 5-bromo-2,3-dihydroxy-6-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11BrO5/c1-3-16-10(14)7-8(13)6(12)4-5(11)9(7)15-2/h4,12-13H,3H2,1-2H3 |
| InChI Key | RBPFPIQYTCTEBN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H11BrO5 |
| Molecular Weight | 291.09 g/mol |
| Exact Mass | 289.97899 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL466797 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.6158 | 61.58% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8572 | 85.72% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9114 | 91.14% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7720 | 77.20% |
| P-glycoprotein inhibitior | - | 0.9610 | 96.10% |
| P-glycoprotein substrate | - | 0.9463 | 94.63% |
| CYP3A4 substrate | - | 0.5499 | 54.99% |
| CYP2C9 substrate | - | 0.8056 | 80.56% |
| CYP2D6 substrate | - | 0.8526 | 85.26% |
| CYP3A4 inhibition | - | 0.9222 | 92.22% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.9010 | 90.10% |
| CYP1A2 inhibition | - | 0.5651 | 56.51% |
| CYP2C8 inhibition | + | 0.4443 | 44.43% |
| CYP inhibitory promiscuity | - | 0.7949 | 79.49% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7108 | 71.08% |
| Carcinogenicity (trinary) | Non-required | 0.5865 | 58.65% |
| Eye corrosion | - | 0.9354 | 93.54% |
| Eye irritation | + | 0.9145 | 91.45% |
| Skin irritation | - | 0.6159 | 61.59% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7733 | 77.33% |
| Micronuclear | + | 0.5654 | 56.54% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6276 | 62.76% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9004 | 90.04% |
| Acute Oral Toxicity (c) | III | 0.7085 | 70.85% |
| Estrogen receptor binding | + | 0.6726 | 67.26% |
| Androgen receptor binding | - | 0.4909 | 49.09% |
| Thyroid receptor binding | - | 0.5734 | 57.34% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | - | 0.7517 | 75.17% |
| PPAR gamma | + | 0.5814 | 58.14% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 | 95.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.76% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.15% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.06% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.56% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.04% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.02% | 95.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.89% | 97.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.74% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.90% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.52% | 93.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.36% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.11% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.04% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25016408 |
| LOTUS | LTS0227605 |
| wikiData | Q105233244 |