1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-
| Internal ID | 71c12772-3ec1-4337-b442-5de509f3e0e9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| SMILES (Canonical) | CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)CCO |
| SMILES (Isomeric) | CC1=C(C(=C(C2=C1C(=O)C(C2)(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)CCO |
| InChI | InChI=1S/C21H30O8/c1-9-11(5-6-22)10(2)18(12-7-21(3,4)19(27)14(9)12)29-20-17(26)16(25)15(24)13(8-23)28-20/h13,15-17,20,22-26H,5-8H2,1-4H3/t13-,15-,16+,17-,20+/m1/s1 |
| InChI Key | CLZGEWQFWIBQEP-RGCXKDKSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H30O8 |
| Molecular Weight | 410.50 g/mol |
| Exact Mass | 410.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 0.70 |
| 1H-Inden-1-one, 4-(beta-D-glucopyranosyloxy)-2,3-dihydro-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl- |
| 6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3H-inden-1-one |
| Onitinoside |
| DTXSID90999752 |
| 6-(2-Hydroxyethyl)-2,2,5,7-tetramethyl-1-oxo-2,3-dihydro-1H-inden-4-yl hexopyranoside |
| 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 | 96.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.79% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.37% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.12% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.47% | 96.21% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.46% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.03% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.81% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.61% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.13% | 96.77% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.59% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.93% | 95.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.39% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 80.59% | 80.00% |
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.
| Onychium siliculosum |
| PubChem | 124740 |
| LOTUS | LTS0132223 |
| wikiData | Q82993006 |