(2R,3R,4S,5S,6R)-2-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol
| Internal ID | 7227685e-65e9-435d-a331-c110643dedab |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC(C)(C=C)OC3C(C(C(C(O3)CO)O)O)O)CCC=C2C)C)OC4C(C(C(C(O4)C)O)O)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CC[C@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC=C2C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O)O |
| InChI | InChI=1S/C32H54O11/c1-8-30(5,43-29-27(39)25(37)23(35)19(15-33)41-29)12-13-31(6)17(3)14-21(32(7)16(2)10-9-11-20(31)32)42-28-26(38)24(36)22(34)18(4)40-28/h8,10,17-29,33-39H,1,9,11-15H2,2-7H3/t17-,18-,19-,20-,21+,22-,23-,24+,25+,26-,27-,28+,29+,30+,31+,32+/m1/s1 |
| InChI Key | NKUSCFBCYWYMJG-KZOQEAJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H54O11 |
| Molecular Weight | 614.80 g/mol |
| Exact Mass | 614.36661253 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | 1.60 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/56ba3a50-865b-11ee-897d-ada4c97612c3.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[[(1S,3R,4S,4aR,8aR)-3,4,8,8a-tetramethyl-4-[(3R)-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-4-enyl]-1,2,3,4a,5,6-hexahydronaphthalen-1-yl]oxy]-6-methyloxane-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 | 97.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.71% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.76% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.40% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.73% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.97% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.12% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.06% | 97.36% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.79% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.28% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.93% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.82% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.62% | 99.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.10% | 96.61% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.30% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.17% | 96.00% |
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.
| Sticherus quadripartitus |
| PubChem | 162999603 |
| LOTUS | LTS0192956 |
| wikiData | Q105181168 |