methyl (2E)-2-[(5R,8S,9S,13R,14S,17S)-3-acetyl-17-hydroxy-5,8,9,13,15,15-hexamethyl-16-oxo-6,7,11,12,14,17-hexahydrocyclopenta[a]phenanthren-4-ylidene]acetate
| Internal ID | deeb0da6-fdbb-4ce7-a98b-f1bd7119e69d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | methyl (2E)-2-[(5R,8S,9S,13R,14S,17S)-3-acetyl-17-hydroxy-5,8,9,13,15,15-hexamethyl-16-oxo-6,7,11,12,14,17-hexahydrocyclopenta[a]phenanthren-4-ylidene]acetate |
| SMILES (Canonical) | CC(=O)C1=CC=C2C(C1=CC(=O)OC)(CCC3(C2(CCC4(C3C(C(=O)C4O)(C)C)C)C)C)C |
| SMILES (Isomeric) | CC(=O)C\1=CC=C2[C@](/C1=C\C(=O)OC)(CC[C@@]3([C@@]2(CC[C@@]4([C@H]3C(C(=O)[C@H]4O)(C)C)C)C)C)C |
| InChI | InChI=1S/C28H38O5/c1-16(29)17-9-10-19-25(4,18(17)15-20(30)33-8)11-14-28(7)23-24(2,3)21(31)22(32)26(23,5)12-13-27(19,28)6/h9-10,15,22-23,32H,11-14H2,1-8H3/b18-15-/t22-,23-,25+,26+,27-,28+/m1/s1 |
| InChI Key | RULSDOXKRPWOHN-HPEBJJJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O5 |
| Molecular Weight | 454.60 g/mol |
| Exact Mass | 454.27192431 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of methyl (2E)-2-[(5R,8S,9S,13R,14S,17S)-3-acetyl-17-hydroxy-5,8,9,13,15,15-hexamethyl-16-oxo-6,7,11,12,14,17-hexahydrocyclopenta[a]phenanthren-4-ylidene]acetate](https://plantaedb.com/storage/docs/compounds/2023/11/5c61b8d0-85c7-11ee-96a4-155fc4f4e4e3.jpg "2D Structure of methyl (2E)-2-[(5R,8S,9S,13R,14S,17S)-3-acetyl-17-hydroxy-5,8,9,13,15,15-hexamethyl-16-oxo-6,7,11,12,14,17-hexahydrocyclopenta[a]phenanthren-4-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.24% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.23% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.58% | 83.82% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.81% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.80% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.62% | 89.34% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.37% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.13% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.12% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.64% | 86.33% |
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.
| Tripterygium wilfordii |
| PubChem | 101712953 |
| LOTUS | LTS0137233 |
| wikiData | Q105245680 |