(2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,4aR,5R,8aS)-4,5-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 66a7ed76-2883-410c-a3ec-afc4a44a231f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,4aR,5R,8aS)-4,5-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CCC(C2(C1C(C(CC2O)C(C)C)OC3C(C(C(C(O3)CO)O)O)O)C)O |
| SMILES (Isomeric) | CC1=CC[C@H]([C@]2([C@H]1[C@@H]([C@H](C[C@H]2O)C(C)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| InChI | InChI=1S/C21H36O8/c1-9(2)11-7-14(24)21(4)13(23)6-5-10(3)15(21)19(11)29-20-18(27)17(26)16(25)12(8-22)28-20/h5,9,11-20,22-27H,6-8H2,1-4H3/t11-,12-,13-,14-,15-,16-,17+,18-,19-,20+,21-/m1/s1 |
| InChI Key | HUQZKJPWNKJYME-LZBMYFDBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H36O8 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 0.00 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,4aR,5R,8aS)-4,5-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/a9a538b0-860f-11ee-81f2-af4f0b89663c.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1R,2R,4R,4aR,5R,8aS)-4,5-dihydroxy-4a,8-dimethyl-2-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.90% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.94% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.64% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.18% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.04% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.20% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.10% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.97% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.13% | 90.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.87% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.77% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.73% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.66% | 91.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.67% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.37% | 89.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.30% | 96.61% |
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.
| Aster koraiensis |
| PubChem | 163020854 |
| LOTUS | LTS0033484 |
| wikiData | Q105033984 |