(1S,4S,5S,6R,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
| Internal ID | d39775a6-50bc-40ff-90e3-ac4aa59d9371 |
| Taxonomy | Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones |
| IUPAC Name | (1S,4S,5S,6R,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione |
| SMILES (Canonical) | CC1C2C(NC(=O)C23C(C=C(CCC(C(C(CC3=O)O)O)O)C)C=C1C)CC(C)C |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@H]([C@@H]([C@H](CC3=O)O)O)O)\C)C=C1C)CC(C)C |
| InChI | InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18-,19+,21+,22+,24-/m1/s1 |
| InChI Key | PLGNVFSTPJUFKJ-HUEBPAGQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (1S,4S,5S,6R,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/8890bea0-85b9-11ee-b694-013953c10648.jpg "2D Structure of (1S,4S,5S,6R,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.10% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.57% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.85% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.16% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.77% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.60% | 99.23% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.35% | 97.79% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.08% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.05% | 94.45% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 83.81% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.76% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.05% | 89.00% |
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.
| Ericameria laricifolia |
| PubChem | 162906130 |
| LOTUS | LTS0137947 |
| wikiData | Q105210905 |