(3a,5a,5b,8,8,11a-hexamethyl-13-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate
| Internal ID | 290f88e1-514a-47ad-97c3-4760cf482f2c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3a,5a,5b,8,8,11a-hexamethyl-13-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(C1C3C(=O)CC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H50O3/c1-19(2)21-10-13-29(6)16-17-32(9)27(26(21)29)22(34)18-24-30(7)14-12-25(35-20(3)33)28(4,5)23(30)11-15-31(24,32)8/h21,23-27H,1,10-18H2,2-9H3 |
| InChI Key | NLEUJEPQHSWETP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O3 |
| Molecular Weight | 482.70 g/mol |
| Exact Mass | 482.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (3a,5a,5b,8,8,11a-hexamethyl-13-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4ce602b0-871d-11ee-a3c4-715bd41b32e3.jpg "2D Structure of (3a,5a,5b,8,8,11a-hexamethyl-13-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13a,13b-tetradecahydro-1H-cyclopenta[a]chrysen-9-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.85% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.77% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.58% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.43% | 92.94% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.35% | 92.97% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.05% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.51% | 93.04% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.32% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.41% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.61% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.94% | 94.75% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.61% | 95.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.37% | 95.56% |
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.
| Mikania guaco |
| Stevia amambayensis |
| PubChem | 162969212 |
| LOTUS | LTS0233657 |
| wikiData | Q105181304 |