Methyl 7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | a63823c9-c2bd-4b34-bc81-606fce00b6eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | CC1C2C(CCC1=CC(=O)NCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C |
| SMILES (Isomeric) | CC1C2C(CCC1=CC(=O)NCCN(C)C)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C |
| InChI | InChI=1S/C25H40N2O5/c1-15-16(13-21(30)26-11-12-27(4)5)7-8-17-22(15)18(28)14-19-24(17,2)10-9-20(29)25(19,3)23(31)32-6/h13,15,17,19-20,22,29H,7-12,14H2,1-6H3,(H,26,30) |
| InChI Key | TZEBUKDWHLEPOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H40N2O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.29372238 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 2.10 |
| There are no found synonyms. |
![2D Structure of Methyl 7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a63986e0-8721-11ee-9a3c-69238a7e70a8.jpg "2D Structure of Methyl 7-[2-[2-(dimethylamino)ethylamino]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.33% | 90.17% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 88.53% | 86.67% |
| CHEMBL5028 | O14672 | ADAM10 | 88.45% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.62% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.03% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.84% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.59% | 97.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.23% | 90.08% |
| CHEMBL233 | P35372 | Mu opioid receptor | 84.86% | 97.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.96% | 97.79% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.90% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.15% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.98% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.83% | 96.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.58% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 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.
| Cenchrus americanus |
| PubChem | 162920304 |
| LOTUS | LTS0155252 |
| wikiData | Q105268045 |