[(5aS,5bR,7aS,11aS,11bR,13S,13aR)-5b,8,8,11a,13a-pentamethyl-2-(2-phenylethyl)-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate
| Internal ID | b9b300d5-2d70-4232-9e7b-e116a179e30b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-5b,8,8,11a,13a-pentamethyl-2-(2-phenylethyl)-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C3(CCCC(C3CCC2(C4C1(C5=CN(C=C5C=C4)CCC6=CC=CC=C6)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(C5=CN(C=C5C=C4)CCC6=CC=CC=C6)C)C)(C)C)C |
| InChI | InChI=1S/C35H47NO2/c1-24(37)38-31-21-30-33(4)18-10-17-32(2,3)28(33)15-19-34(30,5)29-14-13-26-22-36(23-27(26)35(29,31)6)20-16-25-11-8-7-9-12-25/h7-9,11-14,22-23,28-31H,10,15-21H2,1-6H3/t28-,29-,30+,31-,33-,34-,35-/m0/s1 |
| InChI Key | NZEVPQVCEJZYGO-OPJQEATLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H47NO2 |
| Molecular Weight | 513.80 g/mol |
| Exact Mass | 513.360679742 g/mol |
| Topological Polar Surface Area (TPSA) | 31.20 Ų |
| XlogP | 9.10 |
| There are no found synonyms. |
![2D Structure of [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-5b,8,8,11a,13a-pentamethyl-2-(2-phenylethyl)-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-13-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/c7482380-859e-11ee-b8df-6dadfaef2588.jpg "2D Structure of [(5aS,5bR,7aS,11aS,11bR,13S,13aR)-5b,8,8,11a,13a-pentamethyl-2-(2-phenylethyl)-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e]isoindol-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.38% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.05% | 82.69% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.04% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.14% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.29% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.25% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.27% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL5028 | O14672 | ADAM10 | 88.99% | 97.50% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.85% | 96.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.49% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.95% | 94.08% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 83.94% | 94.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.49% | 93.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.38% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.51% | 95.89% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.01% | 97.93% |
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 | 162913255 |
| LOTUS | LTS0129456 |
| wikiData | Q105187877 |