(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-3,4,5-triol
| Internal ID | 26bb9c67-2050-4eab-9dfb-0382f0e893d3 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(C2CCC3(C1(CCC(C3C2)COC4C(C(C(C(O4)CO)O)O)O)O)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]3C[C@H]1[C@H](CC[C@]2(C3(C)C)O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H36O7/c1-19(2)12-5-6-20(3)13(8-12)11(4-7-21(19,20)26)10-27-18-17(25)16(24)15(23)14(9-22)28-18/h11-18,22-26H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,20+,21-/m1/s1 |
| InChI Key | VATYYKISSHYVBZ-PABDMNKHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O7 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.24610348 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 1.20 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/eda3af70-875a-11ee-8d01-2bdf78343b1e.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3S,4S,7R,8S)-7-hydroxy-8,11,11-trimethyl-4-tricyclo[5.3.1.03,8]undecanyl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.89% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.45% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.12% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.71% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.58% | 97.79% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.92% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.79% | 97.93% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.46% | 95.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.92% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.53% | 94.45% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.93% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.86% | 92.62% |
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.
| Pogostemon cablin |
| PubChem | 53496127 |
| LOTUS | LTS0220592 |
| wikiData | Q105282986 |