[(1S,3R,5S,6R,7S,8R,9R,10R,13S,17R)-6,7-diacetyloxy-17-(furan-3-yl)-1-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 5e062473-3c0e-4780-912d-8059e6ae526c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
| IUPAC Name | [(1S,3R,5S,6R,7S,8R,9R,10R,13S,17R)-6,7-diacetyloxy-17-(furan-3-yl)-1-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC(C2(C3CCC4(C(CC=C4C3(C(C(C2C1(C)C)OC(=O)C)OC(=O)C)C)C5=COC=C5)C)C)O |
| SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]([C@@]2([C@H]3CC[C@]4([C@@H](CC=C4[C@@]3([C@@H]([C@@H]([C@H]2C1(C)C)OC(=O)C)OC(=O)C)C)C5=COC=C5)C)C)O |
| InChI | InChI=1S/C32H44O8/c1-17(33)38-25-15-24(36)32(8)23-11-13-30(6)21(20-12-14-37-16-20)9-10-22(30)31(23,7)28(40-19(3)35)26(39-18(2)34)27(32)29(25,4)5/h10,12,14,16,21,23-28,36H,9,11,13,15H2,1-8H3/t21-,23-,24-,25+,26+,27-,28+,30-,31-,32-/m0/s1 |
| InChI Key | VGPRFELQIPNZRN-RHSQWIFZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H44O8 |
| Molecular Weight | 556.70 g/mol |
| Exact Mass | 556.30361836 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,3R,5S,6R,7S,8R,9R,10R,13S,17R)-6,7-diacetyloxy-17-(furan-3-yl)-1-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4f397080-84dc-11ee-917a-f574899e98a1.jpg "2D Structure of [(1S,3R,5S,6R,7S,8R,9R,10R,13S,17R)-6,7-diacetyloxy-17-(furan-3-yl)-1-hydroxy-4,4,8,10,13-pentamethyl-2,3,5,6,7,9,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.38% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.00% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.53% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.76% | 81.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.78% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.55% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.17% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.58% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.50% | 94.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.38% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 83.06% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.27% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.83% | 99.23% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.62% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.40% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.83% | 92.62% |
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.
| Munronia pinnata |
| PubChem | 122178842 |
| LOTUS | LTS0007207 |
| wikiData | Q105285950 |