[(1S,2S,5S,8S)-1,5-dimethyl-8-[2-[(1S,2R,3R,7R,10S,11R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate
| Internal ID | 8fbf6f45-63f8-42b5-ad34-2354c165ed2d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(1S,2S,5S,8S)-1,5-dimethyl-8-[2-[(1S,2R,3R,7R,10S,11R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate |
| SMILES (Canonical) | CC(C)C1CCC2(C3CCC45C3N=C1C2(C4CCC5)CCC6C7(CCC(C6(C(=O)O7)C)OC(=O)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@@]45[C@@H]3N=C1[C@@]2([C@@H]4CCC5)CC[C@@H]6[C@@]7(CC[C@@H]([C@]6(C(=O)O7)C)OC(=O)C)C)C |
| InChI | InChI=1S/C32H47NO4/c1-18(2)20-9-14-28(4)21-10-16-31-13-7-8-23(31)32(28,25(20)33-26(21)31)17-11-22-29(5)15-12-24(36-19(3)34)30(22,6)27(35)37-29/h18,20-24,26H,7-17H2,1-6H3/t20-,21-,22-,23-,24+,26-,28+,29+,30+,31-,32+/m1/s1 |
| InChI Key | GVRZVXAZUMNJAE-YPQMBMBUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H47NO4 |
| Molecular Weight | 509.70 g/mol |
| Exact Mass | 509.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 65.00 Ų |
| XlogP | 5.90 |
| There are no found synonyms. |
![2D Structure of [(1S,2S,5S,8S)-1,5-dimethyl-8-[2-[(1S,2R,3R,7R,10S,11R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/9a531c40-85a4-11ee-a641-413c9f51e317.jpg "2D Structure of [(1S,2S,5S,8S)-1,5-dimethyl-8-[2-[(1S,2R,3R,7R,10S,11R,14R)-1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadec-12-en-2-yl]ethyl]-7-oxo-6-oxabicyclo[3.2.1]octan-2-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 | 98.01% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.13% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.85% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.06% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.70% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.14% | 95.38% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.41% | 92.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.21% | 92.62% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.01% | 98.33% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 81.93% | 89.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.93% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.92% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.59% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.49% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.38% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.29% | 82.69% |
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.
| Daphniphyllum pentandrum |
| PubChem | 163008107 |
| LOTUS | LTS0024271 |
| wikiData | Q105021593 |