[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate
| Internal ID | 4c9ca35b-98fd-4870-8ad3-5698ad013e4b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1=C(C2C3=CCC4C(C3(CCC2(CC1)C(=O)OC5C(C(C(C(O5)CO)O)O)O)C)(CCC6C4(CC(C(C6(C)C)O)O)C)C)C |
| SMILES (Isomeric) | CC1=C([C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CC1)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)(CC[C@@H]6[C@@]4(C[C@H]([C@@H](C6(C)C)O)O)C)C)C |
| InChI | InChI=1S/C36H56O9/c1-18-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(36)19(18)2)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h8,21-30,37-42H,9-17H2,1-7H3/t21-,22-,23+,24-,25+,26-,27+,28-,29+,30+,33+,34-,35-,36+/m1/s1 |
| InChI Key | GWYQGWNTTYSJEW-WAZFAAFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H56O9 |
| Molecular Weight | 632.80 g/mol |
| Exact Mass | 632.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 3.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/94bea7f0-875d-11ee-825f-ed76270e1003.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylate")
| 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 | 98.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.58% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.56% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.19% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.28% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.06% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.04% | 94.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.81% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.34% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.20% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.65% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.88% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.79% | 96.61% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.32% | 92.50% |
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.
| Rubus ellipticus |
| PubChem | 44557353 |
| LOTUS | LTS0130201 |
| wikiData | Q105022920 |