(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol
| Internal ID | e3b1c53e-cfd5-4a0d-993b-5992172694a2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC1(CC(CC2(C1CCC34C2CCC(C3)C(C4)(C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C |
| SMILES (Isomeric) | C[C@@]12C[C@@H](CC([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(C)O)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| InChI | InChI=1S/C26H44O7/c1-23(2)10-15(32-22-21(30)20(29)19(28)16(12-27)33-22)11-24(3)17(23)7-8-26-9-14(5-6-18(24)26)25(4,31)13-26/h14-22,27-31H,5-13H2,1-4H3/t14-,15-,16-,17-,18+,19-,20+,21-,22-,24-,25-,26+/m1/s1 |
| InChI Key | YCCXOTBTLJGELG-WYQRMNKDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H44O7 |
| Molecular Weight | 468.60 g/mol |
| Exact Mass | 468.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 120.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/72fd0640-866a-11ee-8a60-853a0ae652d8.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1S,4R,7R,9R,10R,13R,14R)-14-hydroxy-5,5,9,14-tetramethyl-7-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]oxy]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 | 97.66% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.65% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.25% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.29% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.08% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.08% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.20% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.33% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.40% | 100.00% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 84.40% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.34% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.34% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.30% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.84% | 94.45% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 80.98% | 97.88% |
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.
| Lindsaea javanensis |
| Pteris dactylina |
| PubChem | 101306806 |
| LOTUS | LTS0133095 |
| wikiData | Q105346211 |