Chagresnone
| Internal ID | 3aab8d2e-9d29-456e-a869-e7069fdb5a71 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(1S,1aS,1bR,3aR,4S,7aR,7bS,9aS)-4-(hydroxymethyl)-4,7a,9a-trimethyl-9-oxo-1a,1b,2,3,3a,5,6,7,7b,8-decahydro-1H-cyclopropa[a]phenanthren-1-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C2C1(C(=O)CC3C2CCC4C3(CCCC4(C)CO)C)C |
| SMILES (Isomeric) | CC(=O)OC[C@H]1[C@H]2[C@@]1(C(=O)C[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC[C@]4(C)CO)C)C |
| InChI | InChI=1S/C22H34O4/c1-13(24)26-11-16-19-14-6-7-17-20(2,12-23)8-5-9-21(17,3)15(14)10-18(25)22(16,19)4/h14-17,19,23H,5-12H2,1-4H3/t14-,15+,16+,17+,19+,20-,21-,22+/m1/s1 |
| InChI Key | YEMYUZHZOZMLBB-IYTRMAQQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| CHEMBL484637 |
| 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 | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.19% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.78% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.46% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.18% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.05% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.94% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.42% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.90% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.93% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.56% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.39% | 100.00% |
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.
| Myrospermum frutescens |
| PubChem | 11394370 |
| LOTUS | LTS0214785 |
| wikiData | Q105347315 |