(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,5R,6R,7S,8S)-3-hydroxy-2,2,6,8-tetramethyl-5-tricyclo[5.3.1.03,8]undecanyl]oxy]oxane-3,4,5-triol
| Internal ID | d6529af2-a971-4007-84ec-23fb64db301f |
| 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,3R,5R,6R,7S,8S)-3-hydroxy-2,2,6,8-tetramethyl-5-tricyclo[5.3.1.03,8]undecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1C2CC3CCC2(C(C3(C)C)(CC1OC4C(C(C(C(O4)CO)O)O)O)O)C |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2C[C@H]3CC[C@@]2([C@](C3(C)C)(C[C@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| InChI | InChI=1S/C21H36O7/c1-10-12-7-11-5-6-20(12,4)21(26,19(11,2)3)8-13(10)27-18-17(25)16(24)15(23)14(9-22)28-18/h10-18,22-26H,5-9H2,1-4H3/t10-,11-,12+,13-,14-,15-,16+,17-,18-,20+,21-/m1/s1 |
| InChI Key | KXCSCHVOMFFTAA-YNWBUBKJSA-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 | 1.50 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,5R,6R,7S,8S)-3-hydroxy-2,2,6,8-tetramethyl-5-tricyclo[5.3.1.03,8]undecanyl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/14b54ef0-8021-11ee-bf6f-87a9d223c6c6.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,3R,5R,6R,7S,8S)-3-hydroxy-2,2,6,8-tetramethyl-5-tricyclo[5.3.1.03,8]undecanyl]oxy]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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.17% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.77% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.76% | 97.79% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.18% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.73% | 97.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.16% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 88.55% | 95.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 87.38% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.05% | 95.58% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 84.30% | 97.34% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.21% | 96.61% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.03% | 98.03% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.93% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.81% | 89.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.50% | 97.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.31% | 91.07% |
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 | 53496126 |
| LOTUS | LTS0230939 |
| wikiData | Q105147276 |