CJ-19,784
| Internal ID | 28e5a683-bdca-4b80-955b-4378f9db418d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3-bromo-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H15BrO7/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,20-21H,1-3H3 |
| InChI Key | PRRZKYZEPCKTFD-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H15BrO7 |
| Molecular Weight | 423.20 g/mol |
| Exact Mass | 422.00012 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| 399509-71-8 |
| UNII-45CG9148SF |
| 4H-1-Benzopyran-4-one, 2-(3-bromo-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxy- |
| 45CG9148SF |
| 2-(3-bromo-2-hydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| CJ-19,784 |
| Q27258830 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.6402 | 64.02% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5453 | 54.53% |
| OATP2B1 inhibitior | - | 0.5660 | 56.60% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.9176 | 91.76% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5917 | 59.17% |
| P-glycoprotein inhibitior | + | 0.6742 | 67.42% |
| P-glycoprotein substrate | - | 0.7134 | 71.34% |
| CYP3A4 substrate | + | 0.5666 | 56.66% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.8309 | 83.09% |
| CYP3A4 inhibition | + | 0.5197 | 51.97% |
| CYP2C9 inhibition | + | 0.7019 | 70.19% |
| CYP2C19 inhibition | + | 0.6468 | 64.68% |
| CYP2D6 inhibition | - | 0.6549 | 65.49% |
| CYP1A2 inhibition | - | 0.7421 | 74.21% |
| CYP2C8 inhibition | + | 0.6687 | 66.87% |
| CYP inhibitory promiscuity | + | 0.8048 | 80.48% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8924 | 89.24% |
| Carcinogenicity (trinary) | Danger | 0.4956 | 49.56% |
| Eye corrosion | - | 0.9727 | 97.27% |
| Eye irritation | + | 0.6798 | 67.98% |
| Skin irritation | - | 0.7666 | 76.66% |
| Skin corrosion | - | 0.9766 | 97.66% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5818 | 58.18% |
| Micronuclear | + | 0.8048 | 80.48% |
| Hepatotoxicity | + | 0.5928 | 59.28% |
| skin sensitisation | - | 0.9231 | 92.31% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7376 | 73.76% |
| Acute Oral Toxicity (c) | III | 0.4581 | 45.81% |
| Estrogen receptor binding | + | 0.8808 | 88.08% |
| Androgen receptor binding | + | 0.6392 | 63.92% |
| Thyroid receptor binding | + | 0.6464 | 64.64% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.6761 | 67.61% |
| PPAR gamma | + | 0.7299 | 72.99% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5349 | 53.49% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 | 99.17% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.47% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.77% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.86% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.56% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.99% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.66% | 80.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.16% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 82.71% | 90.71% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.64% | 98.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.55% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.41% | 95.50% |
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 | 10477367 |
| LOTUS | LTS0198791 |
| wikiData | Q27258830 |