methyl (4aR,5S,6R,8S,8aR)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
| Internal ID | 344a24c0-5ccf-492c-8834-8c01101c0ac7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids |
| IUPAC Name | methyl (4aR,5S,6R,8S,8aR)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate |
| SMILES (Canonical) | CC1CC(C2(C(C1(C)CCC3=CCOC3)CCC=C2C(=O)OC)C)O |
| SMILES (Isomeric) | C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CCOC3)CCC=C2C(=O)OC)C)O |
| InChI | InChI=1S/C21H32O4/c1-14-12-18(22)21(3)16(19(23)24-4)6-5-7-17(21)20(14,2)10-8-15-9-11-25-13-15/h6,9,14,17-18,22H,5,7-8,10-13H2,1-4H3/t14-,17-,18+,20+,21+/m1/s1 |
| InChI Key | RMDVTBQPOFJSNM-WTLMAMESSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O4 |
| Molecular Weight | 348.50 g/mol |
| Exact Mass | 348.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (4aR,5S,6R,8S,8aR)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e2e1a510-881c-11ee-bfb2-ab49f4ed3638.jpg "2D Structure of methyl (4aR,5S,6R,8S,8aR)-5-[2-(2,5-dihydrofuran-3-yl)ethyl]-8-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate")
| 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 | 97.93% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.18% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.80% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.59% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.03% | 93.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.73% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 84.93% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.58% | 94.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.50% | 96.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.26% | 95.71% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.51% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.19% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.73% | 96.43% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.58% | 91.07% |
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.
| Pulicaria wightiana |
| PubChem | 163080955 |
| LOTUS | LTS0197067 |
| wikiData | Q105240729 |