8-(2-amino-1-hydroxyethyl)-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-2H-chromen-5-ol
| Internal ID | 8a120f38-3ad4-42c7-a7bf-dcdf5cba2da2 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavenes |
| IUPAC Name | 8-(2-amino-1-hydroxyethyl)-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-2H-chromen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H20BrNO6/c24-16-8-12(4-6-17(16)27)21-20(31-14-3-1-2-13(26)9-14)11-30-23-15(19(29)10-25)5-7-18(28)22(21)23/h1-9,19,26-29H,10-11,25H2 |
| InChI Key | BGHUTHSYQCTHLF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20BrNO6 |
| Molecular Weight | 486.30 g/mol |
| Exact Mass | 485.04740 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.79 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.8333 | 83.33% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4879 | 48.79% |
| OATP2B1 inhibitior | + | 0.5691 | 56.91% |
| OATP1B1 inhibitior | + | 0.9209 | 92.09% |
| OATP1B3 inhibitior | + | 0.9464 | 94.64% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7119 | 71.19% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6138 | 61.38% |
| CYP3A4 substrate | + | 0.6044 | 60.44% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | + | 0.4580 | 45.80% |
| CYP3A4 inhibition | + | 0.5303 | 53.03% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | + | 0.6029 | 60.29% |
| CYP2D6 inhibition | - | 0.7056 | 70.56% |
| CYP1A2 inhibition | + | 0.5533 | 55.33% |
| CYP2C8 inhibition | + | 0.8209 | 82.09% |
| CYP inhibitory promiscuity | + | 0.8591 | 85.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8770 | 87.70% |
| Carcinogenicity (trinary) | Non-required | 0.5727 | 57.27% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.6599 | 65.99% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9309 | 93.09% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5476 | 54.76% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8134 | 81.34% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7346 | 73.46% |
| Acute Oral Toxicity (c) | III | 0.5488 | 54.88% |
| Estrogen receptor binding | + | 0.8513 | 85.13% |
| Androgen receptor binding | + | 0.8647 | 86.47% |
| Thyroid receptor binding | + | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | + | 0.7805 | 78.05% |
| Aromatase binding | + | 0.6037 | 60.37% |
| PPAR gamma | + | 0.8014 | 80.14% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.7338 | 73.38% |
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 | 98.97% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 98.34% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.18% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.60% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.99% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.10% | 96.12% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.05% | 97.09% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 91.44% | 98.35% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.45% | 95.17% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 90.10% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.76% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.84% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.50% | 93.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.64% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.77% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.89% | 92.88% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 83.89% | 82.86% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.32% | 95.78% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.24% | 95.93% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.05% | 93.40% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 80.84% | 83.10% |
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 | 163046881 |
| LOTUS | LTS0057556 |
| wikiData | Q103816728 |