(2R,3S,4R,5S,6S)-2-[[(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-4-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 81213364-31eb-43c6-9630-cf668610a067 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides |
| IUPAC Name | (2R,3S,4R,5S,6S)-2-[[(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-4-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=COC(C2C1CCC2(CO)O)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1=CO[C@H]([C@H]2[C@@H]1CC[C@@]2(CO)O)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O |
| InChI | InChI=1S/C16H26O9/c1-7-5-23-14(10-8(7)2-3-16(10,22)6-18)25-15-13(21)12(20)11(19)9(4-17)24-15/h5,8-15,17-22H,2-4,6H2,1H3/t8-,9+,10-,11-,12-,13+,14+,15-,16+/m1/s1 |
| InChI Key | VBABWUKBRXCZEJ-AYOBECCMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O9 |
| Molecular Weight | 362.37 g/mol |
| Exact Mass | 362.15768240 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4R,5S,6S)-2-[[(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-4-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/6e559f80-85c1-11ee-ac0a-79f9d76fef92.jpg "2D Structure of (2R,3S,4R,5S,6S)-2-[[(1S,4aS,7R,7aS)-7-hydroxy-7-(hydroxymethyl)-4-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.30% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.35% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.87% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.68% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.85% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.94% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.40% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.25% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.33% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.70% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.84% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.34% | 92.94% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.05% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
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.
| Hypericum japonicum |
| PubChem | 162938114 |
| LOTUS | LTS0110290 |
| wikiData | Q27108226 |