(1S,3R,8R,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one
| Internal ID | 123b95ec-4db2-4f32-ab6e-68467bf882cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1S,3R,8R,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one |
| SMILES (Canonical) | CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)C=CC(=O)C5(C)C)C)C)O)NC |
| SMILES (Isomeric) | C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@@]3(C4)C=CC(=O)C5(C)C)C)C)O)NC |
| InChI | InChI=1S/C25H39NO2/c1-15(26-6)20-16(27)13-23(5)18-8-7-17-21(2,3)19(28)9-10-24(17)14-25(18,24)12-11-22(20,23)4/h9-10,15-18,20,26-27H,7-8,11-14H2,1-6H3/t15-,16+,17-,18-,20-,22+,23-,24-,25-/m0/s1 |
| InChI Key | QMJBXYCYYGJONN-PAUYUADHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H39NO2 |
| Molecular Weight | 385.60 g/mol |
| Exact Mass | 385.298079487 g/mol |
| Topological Polar Surface Area (TPSA) | 49.30 Ų |
| XlogP | 5.60 |
| There are no found synonyms. |
![2D Structure of (1S,3R,8R,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/2cdc5e60-86ba-11ee-837d-c56d265282e2.jpg "2D Structure of (1S,3R,8R,11S,12S,14R,15S,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-en-6-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.98% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.18% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.76% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.12% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.60% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.61% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.69% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.60% | 85.14% |
| CHEMBL268 | P43235 | Cathepsin K | 85.71% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.54% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.17% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.98% | 95.71% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.71% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.10% | 90.71% |
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.
| Buxus papillosa |
| PubChem | 162898265 |
| LOTUS | LTS0134556 |
| wikiData | Q104888229 |