Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-9-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
| Internal ID | da872023-efbb-4115-bd8f-8bb2ccca1b07 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids |
| IUPAC Name | methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-9-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CC1C(CCC2C1C(CC3C2(CCCC3(C)C(=O)OC)C)O)CC(=O)OCCN(C)C |
| SMILES (Isomeric) | CC1C(CCC2C1C(CC3C2(CCCC3(C)C(=O)OC)C)O)CC(=O)OCCN(C)C |
| InChI | InChI=1S/C25H43NO5/c1-16-17(14-21(28)31-13-12-26(4)5)8-9-18-22(16)19(27)15-20-24(18,2)10-7-11-25(20,3)23(29)30-6/h16-20,22,27H,7-15H2,1-6H3 |
| InChI Key | PYTPAVWXFBRPAE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H43NO5 |
| Molecular Weight | 437.60 g/mol |
| Exact Mass | 437.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 76.10 Ų |
| XlogP | 4.40 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-9-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a6cdda50-858f-11ee-b6c0-7bda472c52db.jpg "2D Structure of Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-9-hydroxy-1,4a,8-trimethyl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-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 | 99.16% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.31% | 83.82% |
| CHEMBL233 | P35372 | Mu opioid receptor | 96.05% | 97.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.71% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 90.95% | 96.01% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.94% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.60% | 82.69% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.85% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.00% | 91.19% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.51% | 95.93% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.00% | 85.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.00% | 90.08% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 86.38% | 95.83% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.71% | 97.50% |
| CHEMBL5028 | O14672 | ADAM10 | 83.98% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.76% | 91.07% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.39% | 97.47% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.38% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.27% | 98.95% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.09% | 98.03% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.68% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.61% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.56% | 94.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.26% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.14% | 97.33% |
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.
| Cenchrus americanus |
| PubChem | 162913087 |
| LOTUS | LTS0189018 |
| wikiData | Q105216775 |