8-(2-amino-1-hydroxyethyl)-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol
| Internal ID | 4a87eb2c-a232-473e-9ff3-a2a015643b3f |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans |
| IUPAC Name | 8-(2-amino-1-hydroxyethyl)-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22BrNO6/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/h1-9,19-21,26-29H,10-11,25H2 |
| InChI Key | FLXXHDISQKOVSO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22BrNO6 |
| Molecular Weight | 488.30 g/mol |
| Exact Mass | 487.06305 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9312 | 93.12% |
| Caco-2 | - | 0.8070 | 80.70% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5243 | 52.43% |
| OATP2B1 inhibitior | + | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.9225 | 92.25% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6799 | 67.99% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5553 | 55.53% |
| CYP3A4 substrate | + | 0.6084 | 60.84% |
| CYP2C9 substrate | - | 0.7919 | 79.19% |
| CYP2D6 substrate | + | 0.5492 | 54.92% |
| CYP3A4 inhibition | + | 0.5147 | 51.47% |
| CYP2C9 inhibition | - | 0.5459 | 54.59% |
| CYP2C19 inhibition | + | 0.6070 | 60.70% |
| CYP2D6 inhibition | - | 0.6756 | 67.56% |
| CYP1A2 inhibition | - | 0.5120 | 51.20% |
| CYP2C8 inhibition | + | 0.7367 | 73.67% |
| CYP inhibitory promiscuity | + | 0.7979 | 79.79% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8270 | 82.70% |
| Carcinogenicity (trinary) | Non-required | 0.5523 | 55.23% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.8199 | 81.99% |
| Skin irritation | - | 0.7819 | 78.19% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4155 | 41.55% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.9175 | 91.75% |
| Acute Oral Toxicity (c) | III | 0.5806 | 58.06% |
| Estrogen receptor binding | + | 0.7933 | 79.33% |
| Androgen receptor binding | + | 0.7867 | 78.67% |
| Thyroid receptor binding | + | 0.6757 | 67.57% |
| Glucocorticoid receptor binding | + | 0.7296 | 72.96% |
| Aromatase binding | + | 0.5837 | 58.37% |
| PPAR gamma | + | 0.7045 | 70.45% |
| Honey bee toxicity | - | 0.7103 | 71.03% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.5661 | 56.61% |
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 | 99.63% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 98.40% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.14% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.04% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.65% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.72% | 89.62% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 91.71% | 95.55% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.41% | 95.89% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.06% | 95.17% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.92% | 93.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.56% | 94.73% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.17% | 97.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.59% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.58% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 84.62% | 96.12% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.71% | 92.88% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.10% | 93.04% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 81.95% | 90.95% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.83% | 89.67% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.95% | 92.94% |
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 | 74941451 |
| LOTUS | LTS0204265 |
| wikiData | Q104166522 |