2-(2-phenylethyl)-6-[[(5S,6S,7S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one
| Internal ID | 89bbbfdf-5bf6-4bb9-ab93-5ca6abc18b10 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones |
| IUPAC Name | 2-(2-phenylethyl)-6-[[(5S,6S,7S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one |
| SMILES (Canonical) | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)OC4C(C(C(C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)CCC2=CC(=O)C3=C(O2)C=CC(=C3)O[C@@H]4[C@H]([C@@H]([C@H](C5=C4C(=O)C=C(O5)CCC6=CC=CC=C6)O)O)O |
| InChI | InChI=1S/C34H30O8/c35-26-18-23(13-11-20-7-3-1-4-8-20)40-28-16-15-22(17-25(26)28)41-33-29-27(36)19-24(14-12-21-9-5-2-6-10-21)42-34(29)32(39)30(37)31(33)38/h1-10,15-19,30-33,37-39H,11-14H2/t30-,31-,32+,33-/m0/s1 |
| InChI Key | DXKGUTHMYMADKT-SSNHPIBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H30O8 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of 2-(2-phenylethyl)-6-[[(5S,6S,7S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2e5ff400-879f-11ee-9603-5d8f9272d2d8.jpg "2D Structure of 2-(2-phenylethyl)-6-[[(5S,6S,7S,8R)-6,7,8-trihydroxy-4-oxo-2-(2-phenylethyl)-5,6,7,8-tetrahydrochromen-5-yl]oxy]chromen-4-one")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.69% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.43% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.03% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.45% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.88% | 94.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.37% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.48% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.99% | 94.73% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 84.74% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.27% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.82% | 89.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.82% | 96.37% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.73% | 92.62% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.24% | 94.23% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.55% | 94.00% |
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.
| Aquilaria sinensis |
| PubChem | 14283399 |
| LOTUS | LTS0243420 |
| wikiData | Q104991044 |