(3S,4R)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol
| Internal ID | 26afd871-f0aa-4156-ab63-934555826c46 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavans |
| IUPAC Name | (3S,4R)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol |
| SMILES (Canonical) | C1C(C(C2=C(C=CC(=C2O1)C(CN)O)O)C3=CC(=C(C=C3)O)Br)OC4=CC=CC(=C4)O |
| SMILES (Isomeric) | C1[C@H]([C@@H](C2=C(C=CC(=C2O1)[C@H](CN)O)O)C3=CC(=C(C=C3)O)Br)OC4=CC=CC(=C4)O |
| 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/t19-,20+,21-/m0/s1 |
| InChI Key | FLXXHDISQKOVSO-HBMCJLEFSA-N |
| Popularity | 1 reference 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 |
| There are no found synonyms. |
![2D Structure of (3S,4R)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol](https://plantaedb.com/storage/docs/compounds/2023/11/df115690-83d2-11ee-a973-450e09dfc4f6.jpg "2D Structure of (3S,4R)-8-[(1R)-2-amino-1-hydroxyethyl]-4-(3-bromo-4-hydroxyphenyl)-3-(3-hydroxyphenoxy)-3,4-dihydro-2H-chromen-5-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163019190 |
| LOTUS | LTS0126744 |
| wikiData | Q104997595 |