(2S)-6-[(5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohexanoic acid
| Internal ID | a59e038b-e8e6-43a4-9407-be35fdfebd8e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 11-oxosteroids |
| IUPAC Name | (2S)-6-[(5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohexanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O7/c1-15(25(35)36)11-17(30)8-7-16-12-22(34)29(6)24-18(31)13-20-26(2,3)21(33)9-10-27(20,4)23(24)19(32)14-28(16,29)5/h15-16,18,20,31H,7-14H2,1-6H3,(H,35,36)/t15-,16-,18-,20-,27-,28+,29-/m0/s1 |
| InChI Key | IEDDICKFTXIWIP-MJIUYMINSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O7 |
| Molecular Weight | 500.60 g/mol |
| Exact Mass | 500.27740361 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 1.50 |
| There are no found synonyms. |
![2D Structure of (2S)-6-[(5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohexanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/ecadd6e0-87bd-11ee-99f5-69bd18e7b2b0.jpg "2D Structure of (2S)-6-[(5R,7S,10S,13R,14R,17S)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohexanoic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.88% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.88% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.44% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.91% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.96% | 97.79% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.72% | 99.23% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 89.61% | 95.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.29% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.18% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.74% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.51% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.87% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.20% | 85.30% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.67% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.38% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.95% | 95.00% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.93% | 88.84% |
| CHEMBL5028 | O14672 | ADAM10 | 80.68% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.60% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.00% | 94.75% |
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.
| There are no matching plants. |
| PubChem | 162884981 |
| LOTUS | LTS0078841 |
| wikiData | Q105111710 |