2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,8S,8aS,9R,10aR)-8-acetyloxy-9-hydroxy-1,8-dimethyl-10-oxo-3,4,4a,4b,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-ylidene]acetate
| Internal ID | eceb3b49-ceed-4cb5-977d-59ae2a7e7cca |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives > Hydrophenanthrenes |
| IUPAC Name | 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,8S,8aS,9R,10aR)-8-acetyloxy-9-hydroxy-1,8-dimethyl-10-oxo-3,4,4a,4b,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-ylidene]acetate |
| SMILES (Canonical) | CC1C2C(CCC1=CC(=O)OCCN(C)C)C3CCCC(C3C(C2=O)O)(C)OC(=O)C |
| SMILES (Isomeric) | C[C@@H]\1[C@H]2[C@@H](CC/C1=C\C(=O)OCCN(C)C)[C@H]3CCC[C@]([C@@H]3[C@H](C2=O)O)(C)OC(=O)C |
| InChI | InChI=1S/C24H37NO6/c1-14-16(13-19(27)30-12-11-25(4)5)8-9-17-18-7-6-10-24(3,31-15(2)26)21(18)23(29)22(28)20(14)17/h13-14,17-18,20-21,23,29H,6-12H2,1-5H3/b16-13+/t14-,17-,18+,20-,21-,23+,24-/m0/s1 |
| InChI Key | CGJJTGYWQKZZSF-LAIADWHTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H37NO6 |
| Molecular Weight | 435.60 g/mol |
| Exact Mass | 435.26208790 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 2.30 |
| There are no found synonyms. |
![2D Structure of 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,8S,8aS,9R,10aR)-8-acetyloxy-9-hydroxy-1,8-dimethyl-10-oxo-3,4,4a,4b,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/7046bf20-85f2-11ee-8693-9706dd4fa7ad.jpg "2D Structure of 2-(dimethylamino)ethyl (2E)-2-[(1R,4aS,4bR,8S,8aS,9R,10aR)-8-acetyloxy-9-hydroxy-1,8-dimethyl-10-oxo-3,4,4a,4b,5,6,7,8a,9,10a-decahydro-1H-phenanthren-2-ylidene]acetate")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.82% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.64% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.68% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.78% | 90.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.58% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.30% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.51% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.90% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.14% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 84.59% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.10% | 94.75% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.86% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.86% | 97.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.80% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.37% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.00% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.63% | 98.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.12% | 96.38% |
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 | 162877260 |
| LOTUS | LTS0072753 |
| wikiData | Q104957752 |