(2R,7R,7aS)-7-hydroxy-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,3a,7a-tetrahydroindene-6,1'-cyclopropane]-1-one
| Internal ID | 0645c17d-9331-450b-ac54-9c0e1d7fd718 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,7R,7aS)-7-hydroxy-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,3a,7a-tetrahydroindene-6,1'-cyclopropane]-1-one |
| SMILES (Canonical) | CC1CC2C(C1=O)C(C3(CC3)C(=C2OC4C(C(C(C(O4)CO)O)O)O)C)(C)O |
| SMILES (Isomeric) | C[C@@H]1CC2[C@H](C1=O)[C@@](C3(CC3)C(=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)(C)O |
| InChI | InChI=1S/C20H30O8/c1-8-6-10-12(13(8)22)19(3,26)20(4-5-20)9(2)17(10)28-18-16(25)15(24)14(23)11(7-21)27-18/h8,10-12,14-16,18,21,23-26H,4-7H2,1-3H3/t8-,10?,11-,12-,14-,15+,16-,18+,19-/m1/s1 |
| InChI Key | NUQBCPSNXCIWAM-RPZIKLKPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O8 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of (2R,7R,7aS)-7-hydroxy-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,3a,7a-tetrahydroindene-6,1'-cyclopropane]-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/c836af30-8679-11ee-8f51-6b6f38665992.jpg "2D Structure of (2R,7R,7aS)-7-hydroxy-2,5,7-trimethyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[2,3,3a,7a-tetrahydroindene-6,1'-cyclopropane]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.58% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.52% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.77% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.15% | 96.61% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.07% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.74% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.53% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.34% | 91.24% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 83.34% | 97.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.82% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.63% | 94.75% |
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.
| Pteridium aquilinum |
| Pteridium caudatum |
| PubChem | 102065499 |
| LOTUS | LTS0098983 |
| wikiData | Q105185987 |