(2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 1d23f50c-15d2-42a6-baf6-deb5251e39d5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC[C@@H]2[C@@]([C@H]1CC[C@](C)(C=C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C26H44O6/c1-7-25(5,32-23-22(30)21(29)20(28)18(15-27)31-23)14-11-17-16(2)9-10-19-24(3,4)12-8-13-26(17,19)6/h7,9,17-23,27-30H,1,8,10-15H2,2-6H3/t17-,18-,19-,20-,21+,22+,23-,25-,26+/m0/s1 |
| InChI Key | UBKDZASKYWHZPJ-SQFRFZBRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H44O6 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 3.90 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/ef072700-85e1-11ee-9156-91c0835cc72f.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.72% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.78% | 97.09% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 92.85% | 99.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.13% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.34% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.18% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.98% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.88% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.12% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.83% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.52% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.88% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.35% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.08% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.61% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.46% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.14% | 97.14% |
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 spathulifolius |
| PubChem | 44576002 |
| LOTUS | LTS0162559 |
| wikiData | Q105269434 |