(2S)-2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid
| Internal ID | a4c3250a-b798-48ac-a87b-f99233e7d8ad |
| 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 | (2S)-2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O5/c1-11(20(26)27)14-4-5-15-19-16(10-18(25)22(14,15)3)21(2)7-6-13(23)8-12(21)9-17(19)24/h11-17,19,23-24H,4-10H2,1-3H3,(H,26,27)/t11-,12-,13+,14+,15-,16-,17+,19-,21-,22+/m0/s1 |
| InChI Key | HKRMRITZYIPSSH-XGUXYOJTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 2.70 |
| There are no found synonyms. |
![2D Structure of (2S)-2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/af4a3190-859b-11ee-aeb9-592a2e840861.jpg "2D Structure of (2S)-2-[(3R,5S,7R,8R,9S,10S,13S,14S,17R)-3,7-dihydroxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]propanoic 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 | 97.92% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.15% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.92% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.50% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.59% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.36% | 93.04% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.25% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.87% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.85% | 99.23% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.67% | 98.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.33% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.73% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.84% | 93.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.33% | 93.56% |
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 | 162981456 |
| LOTUS | LTS0067417 |
| wikiData | Q105029924 |