16alpha,25-Dihydroxydehydroeburiconic acid
| Internal ID | 95d7035b-3286-4470-ac69-ea2baa1bfba5 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 6-hydroxy-2-[(5R,10S,13R,14R,16R,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-methylideneheptanoic acid |
| SMILES (Canonical) | CC1(C2CC=C3C(=CCC4(C3(CC(C4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)C2(CCC1=O)C)C |
| SMILES (Isomeric) | C[C@]12CCC(=O)C([C@@H]1CC=C3C2=CC[C@]4([C@]3(C[C@H]([C@@H]4C(CCC(=C)C(C)(C)O)C(=O)O)O)C)C)(C)C |
| InChI | InChI=1S/C31H46O5/c1-18(28(4,5)36)9-10-19(26(34)35)25-22(32)17-31(8)21-11-12-23-27(2,3)24(33)14-15-29(23,6)20(21)13-16-30(25,31)7/h11,13,19,22-23,25,32,36H,1,9-10,12,14-17H2,2-8H3,(H,34,35)/t19?,22-,23+,25+,29-,30-,31+/m1/s1 |
| InChI Key | SQDBINMAYPNYDY-BBQKHDEISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H46O5 |
| Molecular Weight | 498.70 g/mol |
| Exact Mass | 498.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 4.60 |
| 16alpha,25-dihydroxydehydroeburiconic acid |
| 16-alpha,25-dihydroxydehydroeburiconic 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.77% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.21% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.81% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.97% | 100.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.27% | 92.29% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.87% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.32% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.05% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.01% | 96.90% |
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 | 16737365 |
| LOTUS | LTS0235388 |
| wikiData | Q77496749 |