6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one
| Internal ID | 8b37abb8-a347-43f1-bf96-3b57f6899eeb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| SMILES (Canonical) | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2OC3C(C(C(C(O3)CO)O)O)O)(C)CO |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2OC3C(C(C(C(O3)CO)O)O)O)(C)CO |
| InChI | InChI=1S/C21H30O9/c1-9-6-12-14(10(2)11(9)4-5-22)18(28)21(3,8-24)19(12)30-20-17(27)16(26)15(25)13(7-23)29-20/h6,13,15-17,19-20,22-27H,4-5,7-8H2,1-3H3 |
| InChI Key | BAJYZVANUBPHAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O9 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/29db1600-830b-11ee-a97a-aff11feefda4.jpg "2D Structure of 6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.11% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.07% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.37% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.15% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.51% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.39% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.70% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.53% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.71% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.92% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.36% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.89% | 96.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.99% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.83% | 97.36% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.26% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.14% | 95.89% |
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.
| Pteris ensiformis |
| Pteris multifida |
| PubChem | 162882988 |
| LOTUS | LTS0149830 |
| wikiData | Q104922255 |