[(1S,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-2,4,10,11,15-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate
| Internal ID | 995aba9f-0efb-4a6e-a7a9-c31a4643cbdc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | [(1S,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-2,4,10,11,15-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C2CCC3(C1(CC2(C)O)C(C(C4(C(C3(C)O)C5C(C4(C)C)O5)O)OC(=O)C)O)O |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@H]2CC[C@@]3([C@@]1(C[C@@]2(C)O)[C@@H]([C@H]([C@]4([C@H]([C@]3(C)O)[C@H]5[C@@H](C4(C)C)O5)O)OC(=O)C)O)O |
| InChI | InChI=1S/C25H38O10/c1-7-13(27)34-17-12-8-9-24(31)22(6,30)15-14-18(35-14)20(3,4)25(15,32)19(33-11(2)26)16(28)23(17,24)10-21(12,5)29/h12,14-19,28-32H,7-10H2,1-6H3/t12-,14+,15+,16-,17-,18+,19-,21-,22+,23+,24-,25+/m1/s1 |
| InChI Key | YSAMOEDVBNWUHM-YBXWDBRBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O10 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.24649740 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | -0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-2,4,10,11,15-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d00eece0-85de-11ee-8d3c-876012a26761.jpg "2D Structure of [(1S,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-2,4,10,11,15-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-17-yl] propanoate")
| 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 | 99.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.53% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.84% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.68% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.54% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.12% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.81% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.41% | 90.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.80% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.28% | 97.79% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.23% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.59% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.63% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.90% | 95.89% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.69% | 92.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.31% | 89.50% |
| CHEMBL5028 | O14672 | ADAM10 | 80.81% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.79% | 82.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.38% | 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.
| Pieris japonica |
| PubChem | 162881918 |
| LOTUS | LTS0090857 |
| wikiData | Q105359483 |