[(3S,6R,7R,8S,11R,12S,15S,16R,19S,20R,21R)-7,20-diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate
| Internal ID | a8e27e06-e51f-4f8a-beb8-e006bdf8a0dd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3S,6R,7R,8S,11R,12S,15S,16R,19S,20R,21R)-7,20-diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate |
| SMILES (Canonical) | CCC1(C2CCC3(CC4=CCC5C(C4CCC3C2(CCC1OC(=O)C)C)(CCC(C5(C)CC)O)C)C)C |
| SMILES (Isomeric) | CC[C@@]1([C@@H]2CC[C@]3(CC4=CC[C@@H]5[C@@]([C@H]4CC[C@@H]3[C@]2(CC[C@@H]1OC(=O)C)C)(CC[C@@H]([C@]5(C)CC)O)C)C)C |
| InChI | InChI=1S/C34H56O3/c1-9-31(5)26-13-11-23-21-30(4)18-15-27-32(6,10-2)29(37-22(3)35)17-20-34(27,8)25(30)14-12-24(23)33(26,7)19-16-28(31)36/h11,24-29,36H,9-10,12-21H2,1-8H3/t24-,25-,26-,27-,28-,29-,30-,31+,32+,33+,34+/m0/s1 |
| InChI Key | OUERPEYAGCXUKE-IHTAIUIRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H56O3 |
| Molecular Weight | 512.80 g/mol |
| Exact Mass | 512.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of [(3S,6R,7R,8S,11R,12S,15S,16R,19S,20R,21R)-7,20-diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f3772e50-85db-11ee-99c1-030567bc0f0d.jpg "2D Structure of [(3S,6R,7R,8S,11R,12S,15S,16R,19S,20R,21R)-7,20-diethyl-19-hydroxy-3,7,11,16,20-pentamethyl-8-pentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-enyl] acetate")
| 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 | 97.91% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.52% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 93.04% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.15% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.29% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.81% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.63% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.32% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.16% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.61% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.36% | 92.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.34% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.04% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.24% | 90.17% |
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.
| Caryopteris incana |
| Phlomis linearis |
| PubChem | 163191247 |
| LOTUS | LTS0122878 |
| wikiData | Q105250793 |