(2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide
| Internal ID | d23d80a2-8526-4093-ac9c-d105dd99c749 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H47NO4/c1-18(2)19(3)9-10-20(27(35)32-36)26-23(33)17-31(8)22-11-12-24-28(4,5)25(34)14-15-29(24,6)21(22)13-16-30(26,31)7/h11,13,18,20,23-24,26,33,36H,3,9-10,12,14-17H2,1-2,4-8H3,(H,32,35)/t20-,23+,24+,26+,29-,30-,31+/m1/s1 |
| InChI Key | DZQNCRTYVJJKBZ-FXXLROIXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H47NO4 |
| Molecular Weight | 497.70 g/mol |
| Exact Mass | 497.35050898 g/mol |
| Topological Polar Surface Area (TPSA) | 86.60 Ų |
| XlogP | 5.30 |
| There are no found synonyms. |
![2D Structure of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3e370e10-858f-11ee-870f-6d68ce82f31a.jpg "2D Structure of (2R)-N-hydroxy-2-[(5R,10S,13R,14R,16S,17R)-16-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanamide")
| 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 | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.77% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.22% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.16% | 90.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.67% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 87.43% | 97.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.16% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.37% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.35% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 85.09% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.90% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.71% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.52% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.35% | 91.24% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.41% | 90.08% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.23% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.66% | 85.30% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 81.60% | 96.61% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.19% | 95.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.95% | 95.50% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.76% | 97.50% |
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.
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| There are no matching plants. |
| PubChem | 162863646 |
| LOTUS | LTS0123990 |
| wikiData | Q104991945 |