12-Deacetoxyscalarin 19-acetate
| Internal ID | b43f3df6-e177-4b19-b605-379d8d9e7d8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1C2C(=CCC3C2(CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C(=O)O1 |
| SMILES (Isomeric) | CC(=O)O[C@H]1[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C(=O)O1 |
| InChI | InChI=1S/C27H40O4/c1-16(28)30-23-21-17(22(29)31-23)8-9-19-26(5)14-10-18-24(2,3)12-7-13-25(18,4)20(26)11-15-27(19,21)6/h8,18-21,23H,7,9-15H2,1-6H3/t18-,19-,20+,21+,23+,25-,26-,27-/m0/s1 |
| InChI Key | FWKSHXYKUMEBJI-YCHJHXPOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 7.60 |
| CHEMBL519647 |
| [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate |
| [(1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g]isobenzofuran-1-yl] acetate |
| Chryseno[1,2-c]furan-3(1H)-one, 1-(acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-5b,8,8,11a,13a-pentamethyl-, (1R,5aS,5bR,7aS,11aS,11bR,13aS,13bR)- |
| 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 | 97.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.34% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.21% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.60% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.92% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.98% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.88% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.20% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.97% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.39% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.02% | 95.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.98% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL5028 | O14672 | ADAM10 | 82.17% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.76% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.34% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 3012493 |
| LOTUS | LTS0229309 |
| wikiData | Q105003340 |