methyl (1S,4aR,4bS,7E,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate
| Internal ID | bbea7c2e-1f7b-43fc-b2a8-baa74fcf1d21 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,4bS,7E,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate |
| SMILES (Canonical) | CC1C2C(CCC1=CC(=O)OCCNC)C3(CCCC(C3C(=O)C2=O)(C)C(=O)OC)C |
| SMILES (Isomeric) | C[C@@H]\1[C@@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CCC[C@]([C@@H]3C(=O)C2=O)(C)C(=O)OC)C |
| InChI | InChI=1S/C24H35NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18,21,25H,6-12H2,1-5H3/b15-13+/t14-,16-,18+,21+,23+,24-/m0/s1 |
| InChI Key | ZZODRCCZLRFTIB-GOUCPHEHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H35NO6 |
| Molecular Weight | 433.50 g/mol |
| Exact Mass | 433.24643784 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,4bS,7E,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-1-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/918647b0-858f-11ee-8442-5510cb8681f5.jpg "2D Structure of methyl (1S,4aR,4bS,7E,8R,8aR,10aR)-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-9,10-dioxo-3,4,4b,5,6,8,8a,10a-octahydro-2H-phenanthrene-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 | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.69% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.67% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.86% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.40% | 82.69% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.60% | 92.50% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 85.06% | 86.67% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 84.09% | 89.33% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 82.88% | 96.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.56% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.11% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.09% | 98.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.64% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.45% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.10% | 94.45% |
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.
| Erythrophleum suaveolens |
| PubChem | 163188636 |
| LOTUS | LTS0199386 |
| wikiData | Q105171214 |