12-epi-19-O-methylscalarin
| Internal ID | 502d0cd3-8008-4147-a3e3-097fe0c9bf3f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O5/c1-16(29)32-21-15-20-26(4)13-8-12-25(2,3)18(26)11-14-27(20,5)19-10-9-17-22(28(19,21)6)24(31-7)33-23(17)30/h9,18-22,24H,8,10-15H2,1-7H3/t18-,19-,20+,21+,22+,24+,26-,27-,28+/m0/s1 |
| InChI Key | UZTVCYOWDJHTOU-QLFGBWBRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O5 |
| Molecular Weight | 458.60 g/mol |
| Exact Mass | 458.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.80 |
| CHEBI:68037 |
| CHEMBL1773758 |
| DTXSID801098735 |
| Q27136527 |
| (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-1,3,5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-octadecahydrochryseno[1,2-c]furan-13-yl acetate |
| (1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-13-(Acetyloxy)-5,5a,5b,6,7,7a,8,9,10,11,11a,11b,12,13,13a,13b-hexadecahydro-1-methoxy-5b,8,8,11a,13a-pentamethylchryseno[1,2-c]furan-3(1H)-one |
| [(1R,5aS,5bR,7aS,11aS,11bR,13R,13aS,13bR)-1-methoxy-5b,8,8,11a,13a-pentamethyl-3-oxo-5,5a,6,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| 957131-99-6 |
| 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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.91% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.04% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.79% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.21% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.36% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.94% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.89% | 93.04% |
| CHEMBL5028 | O14672 | ADAM10 | 84.72% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.24% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.11% | 91.19% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.88% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.33% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.49% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.99% | 92.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.70% | 95.50% |
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.
| There are no matching plants. |
| PubChem | 24178773 |
| LOTUS | LTS0133433 |
| wikiData | Q27136527 |