(4R,4aS,7R,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
| Internal ID | 1ade7025-58fd-488d-97da-be7293e448c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (4R,4aS,7R,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one |
| SMILES (Canonical) | CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)COC5C(C(C(C(O5)CO)O)O)O)C)OC1=O |
| SMILES (Isomeric) | CC1=C2[C@@H](CC3=C([C@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)C)OC1=O |
| InChI | InChI=1S/C26H38O9/c1-12-18-15(34-23(12)32)9-14-13(19(18)28)5-6-17-25(2,7-4-8-26(14,17)3)11-33-24-22(31)21(30)20(29)16(10-27)35-24/h15-17,19-22,24,27-31H,4-11H2,1-3H3/t15-,16+,17-,19-,20+,21-,22+,24+,25+,26+/m1/s1 |
| InChI Key | USHSVQJEZJGRFF-LNTFNYFNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O9 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/86db7d40-8473-11ee-a5ca-f52d104cf0a0.jpg "2D Structure of (4R,4aS,7R,10aR,11bR)-7-hydroxy-4,8,11b-trimethyl-4-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one")
| 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 | 97.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.57% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.44% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.12% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.29% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.33% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.51% | 89.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 84.54% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.43% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.86% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.73% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.96% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.73% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.49% | 92.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.29% | 97.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.81% | 97.79% |
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.
| Phlogacanthus curviflorus |
| PubChem | 162957067 |
| LOTUS | LTS0267030 |
| wikiData | Q105278204 |