[(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate
| Internal ID | bd49d119-8d82-4c7c-bf9e-e862d6028c54 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CCC2(C3CCC4(C(CCC4(C3=CCC2C1(C)C)C)C5CC(OC5O)C6C(O6)(C)C)C)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H](CC[C@@]4(C3=CC[C@H]2C1(C)C)C)[C@@H]5C[C@H](O[C@H]5O)[C@H]6C(O6)(C)C)C)C |
| InChI | InChI=1S/C35H54O5/c1-10-20(2)29(36)39-27-15-16-33(7)23-14-18-34(8)22(21-19-25(38-30(21)37)28-32(5,6)40-28)13-17-35(34,9)24(23)11-12-26(33)31(27,3)4/h10-11,21-23,25-28,30,37H,12-19H2,1-9H3/b20-10+/t21-,22-,23-,25-,26-,27+,28-,30+,33+,34-,35+/m0/s1 |
| InChI Key | DSOLXMHDQJAGIK-PUXUXPRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O5 |
| Molecular Weight | 554.80 g/mol |
| Exact Mass | 554.39712482 g/mol |
| Topological Polar Surface Area (TPSA) | 68.30 Ų |
| XlogP | 7.80 |
| There are no found synonyms. |
![2D Structure of [(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/5fe94850-83fb-11ee-96f3-77cb1f5dcde1.jpg "2D Structure of [(3R,5R,9R,10R,13S,14S,17S)-17-[(2R,3S,5S)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-2-methylbut-2-enoate")
| 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 | 98.32% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.91% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.74% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.97% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.33% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.25% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.22% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.28% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.66% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.52% | 92.50% |
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.
| Melia azedarach |
| PubChem | 163085998 |
| LOTUS | LTS0048681 |
| wikiData | Q104987932 |