[(3R,4aR,4bR,7R,10aR)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate
| Internal ID | d2b376a4-67c3-477b-80ad-388efbe73964 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(3R,4aR,4bR,7R,10aR)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)C1(CCC2C(=C1)CCC3C2(CC(CC3(C)C)OC(=O)C)C)O |
| SMILES (Isomeric) | CC(C)[C@@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(C[C@@H](CC3(C)C)OC(=O)C)C)O |
| InChI | InChI=1S/C22H36O3/c1-14(2)22(24)10-9-18-16(11-22)7-8-19-20(4,5)12-17(25-15(3)23)13-21(18,19)6/h11,14,17-19,24H,7-10,12-13H2,1-6H3/t17-,18-,19-,21+,22+/m1/s1 |
| InChI Key | KGANMLYITYVGQK-MWGJNXKLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O3 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of [(3R,4aR,4bR,7R,10aR)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d6f3f600-8577-11ee-8dd9-6718c51f3913.jpg "2D Structure of [(3R,4aR,4bR,7R,10aR)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.01% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.49% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.09% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 83.81% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.29% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.76% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.68% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.33% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.25% | 90.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.42% | 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.
| Solidago missouriensis |
| PubChem | 101281362 |
| LOTUS | LTS0096719 |
| wikiData | Q105140652 |