[(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
| Internal ID | 35b44ffd-a424-455e-815e-bd9065b5b504 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1(CCC(C2(C1CC(C3=C2CCC(C3OC(=O)C)(C)C=C)OC(=O)C)C)O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@]1(CC[C@@H]([C@]2([C@H]1C[C@H](C3=C2CC[C@]([C@@H]3OC(=O)C)(C)C=C)OC(=O)C)C)O)C |
| InChI | InChI=1S/C26H38O7/c1-8-24(5)11-9-18-22(23(24)33-17(4)29)19(32-16(3)28)13-20-25(6,14-31-15(2)27)12-10-21(30)26(18,20)7/h8,19-21,23,30H,1,9-14H2,2-7H3/t19-,20+,21+,23-,24+,25+,26-/m1/s1 |
| InChI Key | SZJIAOUOCZUDGP-BBBNJMSHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H38O7 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.26175355 g/mol |
| Topological Polar Surface Area (TPSA) | 99.10 Ų |
| XlogP | 2.90 |
| There are no found synonyms. |
![2D Structure of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f6780dc0-8534-11ee-bf58-67f99f0fe735.jpg "2D Structure of [(1R,4S,4aS,7R,8S,9R,10aS)-8,9-diacetyloxy-7-ethenyl-4-hydroxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.14% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.84% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.55% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.33% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 87.23% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.04% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.96% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.93% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.80% | 95.93% |
| CHEMBL5028 | O14672 | ADAM10 | 83.36% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.67% | 97.79% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.67% | 82.69% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.45% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.35% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.01% | 100.00% |
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.
| Nepeta septemcrenata |
| PubChem | 10528042 |
| LOTUS | LTS0216179 |
| wikiData | Q105264160 |