[7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | c029b2bf-7c84-491c-a2fe-0f4825113134 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=CC1CC(C(=O)O1)C2CC=C3C2(CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)O)C)C)C |
| SMILES (Isomeric) | CC(=CC1CC(C(=O)O1)C2CC=C3C2(CCC4C3(C(CC5C4(CCC(C5(C)C)OC(=O)C)C)O)C)C)C |
| InChI | InChI=1S/C32H48O5/c1-18(2)15-20-16-21(28(35)37-20)22-9-10-23-30(22,6)13-11-24-31(7)14-12-27(36-19(3)33)29(4,5)25(31)17-26(34)32(23,24)8/h10,15,20-22,24-27,34H,9,11-14,16-17H2,1-8H3 |
| InChI Key | UYWPFSYWQCKMTE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O5 |
| Molecular Weight | 512.70 g/mol |
| Exact Mass | 512.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.80 |
| There are no found synonyms. |
![2D Structure of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/78c94160-861c-11ee-9af0-c75fd40271b6.jpg "2D Structure of [7-hydroxy-4,4,8,10,13-pentamethyl-17-[5-(2-methylprop-1-enyl)-2-oxooxolan-3-yl]-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 | 94.51% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.18% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.47% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.90% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.57% | 89.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.20% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.61% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 83.81% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.23% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.29% | 86.33% |
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 | 163081909 |
| LOTUS | LTS0101600 |
| wikiData | Q105282006 |