(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol
| Internal ID | 247733d8-bf60-4486-af76-19cb75dcd661 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC12CCC(C(C1CCC34C2CCC(C3)C(C4O)(COC5C(C(C(C(O5)CO)O)O)O)O)(C)CO)O |
| SMILES (Isomeric) | C[C@@]12CC[C@H]([C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@]([C@@H]4O)(CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)(C)CO)O |
| InChI | InChI=1S/C26H44O10/c1-23-7-6-17(29)24(2,11-28)15(23)5-8-25-9-13(3-4-16(23)25)26(34,22(25)33)12-35-21-20(32)19(31)18(30)14(10-27)36-21/h13-22,27-34H,3-12H2,1-2H3/t13-,14-,15+,16+,17-,18-,19+,20-,21-,22-,23-,24+,25-,26+/m1/s1 |
| InChI Key | FLYJWTWSLJSYCP-WKKNDZIMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H44O10 |
| Molecular Weight | 516.60 g/mol |
| Exact Mass | 516.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.10 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/23e99ae0-85e9-11ee-a58c-fde281e05221.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5R,6R,9S,10S,13R,14R,15R)-6,14,15-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.14% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.96% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.16% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.94% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 90.83% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.64% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.97% | 95.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.70% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.84% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.78% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.30% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.20% | 95.38% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.68% | 92.94% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.25% | 96.95% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.18% | 92.62% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.85% | 92.78% |
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.
| Diplospora dubia |
| PubChem | 101392266 |
| LOTUS | LTS0076537 |
| wikiData | Q104997626 |