(3-Acetyloxy-2,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) propanoate
| Internal ID | d0ec1746-ca43-4140-bf9d-41c5699f55f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Grayanoids > Leucothol and grayanotoxane diterpenoids |
| IUPAC Name | (3-acetyloxy-2,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) propanoate |
| SMILES (Canonical) | CCC(=O)OC1C2CCC3C1(CC2(C)O)C(C(C4(C(C3(C)O)CC(C4(C)C)O)O)OC(=O)C)O |
| SMILES (Isomeric) | CCC(=O)OC1C2CCC3C1(CC2(C)O)C(C(C4(C(C3(C)O)CC(C4(C)C)O)O)OC(=O)C)O |
| InChI | InChI=1S/C25H40O9/c1-7-17(28)34-19-13-8-9-14-23(6,31)15-10-16(27)21(3,4)25(15,32)20(33-12(2)26)18(29)24(14,19)11-22(13,5)30/h13-16,18-20,27,29-32H,7-11H2,1-6H3 |
| InChI Key | LXIWLIRNRFFNMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40O9 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.26723285 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 0.30 |
| There are no found synonyms. |
![2D Structure of (3-Acetyloxy-2,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/b67e22e0-8607-11ee-8bd7-cf1696f70cfb.jpg "2D Structure of (3-Acetyloxy-2,4,6,9,14-pentahydroxy-5,5,9,14-tetramethyl-16-tetracyclo[11.2.1.01,10.04,8]hexadecanyl) 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.00% | 97.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 96.75% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.63% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.84% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.64% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.63% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.68% | 94.45% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.47% | 91.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.09% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.66% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.64% | 97.79% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.85% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.82% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.74% | 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 formosa |
| PubChem | 73820839 |
| LOTUS | LTS0030932 |
| wikiData | Q105158872 |