Scalarin
| Internal ID | 26bf505e-7c35-4086-bc32-5987ece066cd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-1-hydroxy-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) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5C(OC(=O)C5=CC4)O)C)C)(C)C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OC(=O)C5=CC4)O)C)C)(C)C)C |
| InChI | InChI=1S/C27H40O5/c1-15(28)31-20-14-19-25(4)12-7-11-24(2,3)17(25)10-13-26(19,5)18-9-8-16-21(27(18,20)6)23(30)32-22(16)29/h8,17-21,23,30H,7,9-14H2,1-6H3/t17-,18-,19+,20-,21+,23+,25-,26-,27+/m0/s1 |
| InChI Key | VLFJWLVMFJQJEU-HWOCEHATSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 6.30 |
| (19R)-12alpha-acetyloxy-19-hydroxy-5alpha-scalarane-20,19-carbolactone |
| (17a(1)R)-12alpha-acetoxy-17a(1)-hydroxy-4,4,8,17,17abeta-pentamethyl-17a-homo-5alpha-androst-16-ene-17,17a(1)-carbolactone |
| SCHEMBL1961537 |
| CHEBI:59361 |
| CCG-257555 |
| Q27126652 |
| [(1R,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bR)-1-hydroxy-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 |
| 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 | 97.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.79% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.47% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.22% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.41% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.20% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.38% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.32% | 89.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.96% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.69% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.62% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.55% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.02% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.58% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.66% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.79% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.75% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.49% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.35% | 97.14% |
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 | 21596504 |
| LOTUS | LTS0200182 |
| wikiData | Q27126652 |