17-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 9c60dc00-74d3-4ba6-af86-857ad6fcb578 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-[4-(3,3-dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C |
| SMILES (Isomeric) | CC(CC(C1C(O1)(C)C)O)C2CCC3(C2(CCC4=C3CCC5C4(CCC(=O)C5(C)C)C)C)C |
| InChI | InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h18-19,22-23,25,31H,9-17H2,1-8H3 |
| InChI Key | RRNKWXSYOCTNAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 6.10 |
| There are no found synonyms. |
![2D Structure of 17-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/291ede50-8581-11ee-9b76-c95460230c6b.jpg "2D Structure of 17-[4-(3,3-Dimethyloxiran-2-yl)-4-hydroxybutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.11% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.42% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.27% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.18% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.82% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.06% | 85.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.51% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.71% | 85.14% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.39% | 91.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.05% | 93.04% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.52% | 95.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.10% | 94.75% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.85% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.00% | 95.93% |
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.
| Simarouba amara |
| PubChem | 162890207 |
| LOTUS | LTS0217323 |
| wikiData | Q105244243 |