[(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate
| Internal ID | 0114476f-1d99-4d40-9992-5cceea649fb0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O4/c1-8-25(3)13-9-14-26(4)21(25)12-15-27(5)22-11-10-19-20(17-32-29(19,7)31)28(22,6)24(16-23(26)27)33-18(2)30/h19-24,31H,8-17H2,1-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27+,28-,29+/m1/s1 |
| InChI Key | FPPRCVBKFVLLRK-GWLWVJDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H48O4 |
| Molecular Weight | 460.70 g/mol |
| Exact Mass | 460.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.50 |
| There are no found synonyms. |
![2D Structure of [(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-phenanthro[2,1-e][2]benzofuran-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cef55810-854d-11ee-b389-4390c2d2654b.jpg "2D Structure of [(3S,3aR,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS,13bS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.52% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 92.06% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.67% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.15% | 91.19% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.55% | 92.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.80% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.68% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.73% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.62% | 98.95% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.07% | 89.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.93% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.72% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.66% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.47% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.46% | 96.95% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.24% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.07% | 92.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.91% | 97.28% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.76% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.61% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.69% | 97.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.29% | 91.24% |
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.
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| There are no matching plants. |
| PubChem | 162951741 |
| LOTUS | LTS0136639 |
| wikiData | Q104999322 |