methyl (1S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
| Internal ID | 58894d66-b6e3-40de-8aa9-ee308c139984 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H37NO5/c1-15-16(13-20(28)25(4)11-12-26)7-8-17-21(15)18(27)14-19-23(17,2)9-6-10-24(19,3)22(29)30-5/h13,15,17,19,21,26H,6-12,14H2,1-5H3/b16-13+/t15-,17-,19+,21-,23+,24-/m0/s1 |
| InChI Key | HXLYBWISMCTBNI-YGFGEUBNSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H37NO5 |
| Molecular Weight | 419.60 g/mol |
| Exact Mass | 419.26717328 g/mol |
| Topological Polar Surface Area (TPSA) | 83.90 Ų |
| XlogP | 2.40 |
| SCHEMBL30124557 |
![2D Structure of methyl (1S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-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/2023/11/0072fee0-852f-11ee-84b1-43f8d6494289.jpg "2D Structure of methyl (1S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.02% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.28% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.24% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.79% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.44% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.52% | 90.08% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.52% | 97.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.18% | 96.61% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.85% | 91.07% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.76% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.50% | 91.19% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.88% | 98.75% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.95% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.76% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.97% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.92% | 97.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.46% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.34% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.28% | 97.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.07% | 82.69% |
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 fordii |
| PubChem | 11647424 |
| LOTUS | LTS0076956 |
| wikiData | Q105035061 |