[17-[2-Acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate
| Internal ID | 39a8b22e-051f-4e46-bc87-d57dee2d85e7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [17-[2-acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H50O7/c1-18(35)38-27-17-25-30(3,4)26(37)13-15-33(25,8)24-12-14-32(7)21(10-11-23(32)34(24,27)9)20-16-22(28-31(5,6)41-28)40-29(20)39-19(2)36/h11,20-22,24-25,27-29H,10,12-17H2,1-9H3 |
| InChI Key | VXQBJZLNZQLKCS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H50O7 |
| Molecular Weight | 570.80 g/mol |
| Exact Mass | 570.35565393 g/mol |
| Topological Polar Surface Area (TPSA) | 91.40 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of [17-[2-Acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/a2eb2770-85a8-11ee-a23a-4b2dc7bc7f0f.jpg "2D Structure of [17-[2-Acetyloxy-5-(3,3-dimethyloxiran-2-yl)oxolan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-7-yl] 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.49% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.97% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.50% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.56% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.50% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.77% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.42% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.37% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.87% | 94.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.72% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.36% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.84% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.59% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.02% | 92.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.10% | 89.05% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.90% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.51% | 94.75% |
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.
| Brucea javanica |
| PubChem | 162874718 |
| LOTUS | LTS0081311 |
| wikiData | Q105298686 |