[(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate
| Internal ID | 75bb0496-497e-4fd5-8301-20aa5cb4a61b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O6/c1-16(2)7-10-26(33)29(6,34)25-9-8-19-18-13-22(31)21-14-23(32)24(35-17(3)30)15-28(21,5)20(18)11-12-27(19,25)4/h13-14,16,19-20,23-26,32-34H,7-12,15H2,1-6H3/t19-,20-,23-,24-,25-,26+,27-,28+,29+/m0/s1 |
| InChI Key | RMENLPCGRPPGAV-WKNPKPNOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O6 |
| Molecular Weight | 488.70 g/mol |
| Exact Mass | 488.31378912 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/09826610-854f-11ee-8326-15b0c400884e.jpg "2D Structure of [(2S,3S,9S,10R,13S,14R,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.09% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.94% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.47% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.08% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.33% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.59% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.53% | 82.69% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 89.90% | 94.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.80% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.68% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.23% | 95.89% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 89.07% | 92.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.32% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.70% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.57% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.46% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.20% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.18% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.17% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.44% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.81% | 97.29% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.27% | 94.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.42% | 92.62% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.98% | 95.71% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.49% | 96.37% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.07% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162889029 |
| LOTUS | LTS0179312 |
| wikiData | Q105240734 |