[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,11S,13R,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate
| Internal ID | 0d64651c-fa2b-4ff2-99ce-70ff922fe816 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,11S,13R,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate |
| SMILES (Canonical) | CC1(CCCC2(C1CCC34C2(C5CC(C3)C(C4O)(O5)C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O |
| SMILES (Isomeric) | C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@]2([C@@H]5C[C@H](C3)[C@]([C@H]4O)(O5)C)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| InChI | InChI=1S/C26H40O10/c1-22(21(32)35-19-18(30)17(29)16(28)13(11-27)34-19)6-4-7-23(2)14(22)5-8-25-10-12-9-15(26(23,25)33)36-24(12,3)20(25)31/h12-20,27-31,33H,4-11H2,1-3H3/t12-,13-,14-,15+,16-,17+,18-,19+,20-,22-,23-,24-,25+,26-/m1/s1 |
| InChI Key | GEEXFEDWERRLDB-YZABPIDNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O10 |
| Molecular Weight | 512.60 g/mol |
| Exact Mass | 512.26214747 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,11S,13R,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/8c3628c0-82a6-11ee-81c1-b139d3ced512.jpg "2D Structure of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4S,5R,9R,10R,11S,13R,14S,16S)-10,16-dihydroxy-5,9,13-trimethyl-12-oxapentacyclo[11.2.1.111,14.01,10.04,9]heptadecane-5-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.78% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.62% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.50% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.23% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.03% | 95.93% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.56% | 96.21% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.00% | 98.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.85% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.81% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.70% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.58% | 92.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.00% | 85.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.96% | 96.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.37% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.37% | 91.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.34% | 95.83% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.27% | 100.00% |
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.
| Adenostemma viscosum |
| PubChem | 23260148 |
| LOTUS | LTS0030301 |
| wikiData | Q105007118 |