Avrainvilleol methyl ether
| Internal ID | 69267858-7bad-49a2-9779-12f5bc6e7879 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylmethanes |
| IUPAC Name | 6-bromo-3-[(3-bromo-4-hydroxyphenyl)methyl]-4-(methoxymethyl)benzene-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H14Br2O4/c1-21-7-9-6-12(17)15(20)14(19)10(9)4-8-2-3-13(18)11(16)5-8/h2-3,5-6,18-20H,4,7H2,1H3 |
| InChI Key | ISHCNPQMLMCSEJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H14Br2O4 |
| Molecular Weight | 418.08 g/mol |
| Exact Mass | 417.92383 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.07 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL460435 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9364 | 93.64% |
| Caco-2 | + | 0.5733 | 57.33% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8629 | 86.29% |
| OATP2B1 inhibitior | + | 0.5811 | 58.11% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5141 | 51.41% |
| P-glycoprotein inhibitior | - | 0.9377 | 93.77% |
| P-glycoprotein substrate | - | 0.8574 | 85.74% |
| CYP3A4 substrate | - | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.3530 | 35.30% |
| CYP3A4 inhibition | + | 0.5378 | 53.78% |
| CYP2C9 inhibition | + | 0.6238 | 62.38% |
| CYP2C19 inhibition | + | 0.5837 | 58.37% |
| CYP2D6 inhibition | - | 0.7404 | 74.04% |
| CYP1A2 inhibition | + | 0.7203 | 72.03% |
| CYP2C8 inhibition | + | 0.7443 | 74.43% |
| CYP inhibitory promiscuity | + | 0.5139 | 51.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7378 | 73.78% |
| Carcinogenicity (trinary) | Non-required | 0.5031 | 50.31% |
| Eye corrosion | - | 0.9735 | 97.35% |
| Eye irritation | + | 0.6539 | 65.39% |
| Skin irritation | - | 0.8059 | 80.59% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6900 | 69.00% |
| Micronuclear | - | 0.5826 | 58.26% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7497 | 74.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.9136 | 91.36% |
| Acute Oral Toxicity (c) | III | 0.6797 | 67.97% |
| Estrogen receptor binding | + | 0.8701 | 87.01% |
| Androgen receptor binding | + | 0.8714 | 87.14% |
| Thyroid receptor binding | + | 0.7290 | 72.90% |
| Glucocorticoid receptor binding | + | 0.8650 | 86.50% |
| Aromatase binding | + | 0.7936 | 79.36% |
| PPAR gamma | + | 0.7683 | 76.83% |
| Honey bee toxicity | - | 0.7836 | 78.36% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.68% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 96.55% | 95.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.26% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.17% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.96% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.16% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.85% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.19% | 90.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.33% | 94.01% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44559697 |
| NPASS | NPC310041 |
| LOTUS | LTS0160389 |
| wikiData | Q105119512 |