[(1R,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-4,10,11,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] propanoate
| Internal ID | 8ad7c29f-a2fe-46ce-a35f-b38d6fe0d960 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids |
| IUPAC Name | [(1R,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-4,10,11,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] propanoate |
| SMILES (Canonical) | CCC(=O)OC1C(C2(C(C3C(C2(C)C)O3)C(C4(C15CC(C(C5O)CC4)(C)O)O)(C)O)O)OC(=O)C |
| SMILES (Isomeric) | CCC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@]4([C@@]15C[C@@]([C@@H]([C@H]5O)CC4)(C)O)O)(C)O)O)OC(=O)C |
| InChI | InChI=1S/C25H38O10/c1-7-13(27)34-18-19(33-11(2)26)25(32)15(14-17(35-14)20(25,3)4)22(6,30)24(31)9-8-12-16(28)23(18,24)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 | MPCOOJRHDJYPMN-BBWVLAPZSA-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 [(1R,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-4,10,11,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/188b9d20-85bc-11ee-b62e-190ccaf44af4.jpg "2D Structure of [(1R,2S,3R,4R,6R,8S,9R,10S,11S,14R,15R,17R)-3-acetyloxy-4,10,11,15,17-pentahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-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 | 98.81% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.60% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.43% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.98% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.49% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.23% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.67% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.63% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.81% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.81% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.60% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.40% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.15% | 95.89% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.51% | 89.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.97% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 81.89% | 97.50% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.82% | 82.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.71% | 92.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 80.33% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.07% | 83.82% |
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 | 162867761 |
| LOTUS | LTS0177628 |
| wikiData | Q105169357 |