(2R,3R,4S,5S,6R)-2-[[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 8e471ff4-0e0a-4798-91ec-f086c02c0130 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CCC2C(C(CCC2(C1CO)C)OC3C(C(C(C(O3)CO)O)O)O)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CO)(CC[C@@H](C2(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C |
| InChI | InChI=1S/C21H36O7/c1-11-5-6-14-20(2,3)15(7-8-21(14,4)12(11)9-22)28-19-18(26)17(25)16(24)13(10-23)27-19/h5,12-19,22-26H,6-10H2,1-4H3/t12-,13+,14-,15-,16+,17-,18+,19-,21+/m0/s1 |
| InChI Key | ARJSCFJDAYJUKP-FLLVERAHSA-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 | 0.80 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2a5f6a40-8579-11ee-a810-7f18fc9f19b3.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(2S,4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.47% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.24% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.98% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.31% | 96.21% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.83% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.29% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.15% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.80% | 95.56% |
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.
| Antiaris toxicaria |
| PubChem | 162869209 |
| LOTUS | LTS0266042 |
| wikiData | Q104917365 |