17-(6-hydroperoxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ce7bf5e5-1188-49ef-bf58-4de9e6485aa2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 17-(6-hydroperoxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C(=C)CC=CC(C)(C)OO)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4C3(CCC4C(=C)CC=CC(C)(C)OO)C)C)C |
| InChI | InChI=1S/C30H50O3/c1-20(10-9-16-26(2,3)33-32)21-13-18-29(7)22(21)11-12-24-28(6)17-15-25(31)27(4,5)23(28)14-19-30(24,29)8/h9,16,21-25,31-32H,1,10-15,17-19H2,2-8H3 |
| InChI Key | LUYUXYHXWBFSNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 8.40 |
| There are no found synonyms. |
![2D Structure of 17-(6-hydroperoxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/4661a880-8568-11ee-bacd-9b1c97811cb8.jpg "2D Structure of 17-(6-hydroperoxy-6-methylhepta-1,4-dien-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.79% | 89.76% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.29% | 96.61% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.25% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.00% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.51% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.77% | 94.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.40% | 92.98% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.12% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.10% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.06% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.09% | 81.29% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 85.55% | 82.05% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.47% | 96.95% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.44% | 85.49% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.31% | 92.97% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 84.16% | 98.51% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.34% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.07% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.23% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.22% | 91.03% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.15% | 92.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.92% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.75% | 92.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.48% | 99.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.41% | 90.08% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.67% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.63% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.46% | 92.94% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.30% | 95.38% |
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.
| Boronia algida |
| PubChem | 162932660 |
| LOTUS | LTS0093215 |
| wikiData | Q105157700 |