[(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
| Internal ID | e4a7789e-1525-4936-b0bc-7187daa7dd62 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O7/c1-16(2)7-8-25(33)28(6,34)24-10-12-29(35)19-13-21(31)20-14-22(32)23(36-17(3)30)15-26(20,4)18(19)9-11-27(24,29)5/h13-14,16,18,22-25,32-35H,7-12,15H2,1-6H3/t18-,22-,23-,24-,25+,26+,27+,28+,29+/m0/s1 |
| InChI Key | DSUCAAVPQVDURP-FFVARVJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H44O7 |
| Molecular Weight | 504.70 g/mol |
| Exact Mass | 504.30870374 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e2831b60-86fb-11ee-8d36-3d90e2e193f9.jpg "2D Structure of [(2S,3S,9R,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,9,11,12,15,16,17-octahydro-1H-cyclopenta[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 | 99.72% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.67% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.62% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.26% | 96.77% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.00% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.85% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.07% | 82.69% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.98% | 94.66% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.69% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.47% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.44% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.27% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.23% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.09% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 87.76% | 94.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.14% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.85% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 85.43% | 92.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.60% | 94.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.83% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 83.81% | 95.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.06% | 92.62% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.25% | 97.28% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.65% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 81.58% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.54% | 94.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.08% | 94.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.64% | 96.37% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.53% | 96.47% |
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 | 162874157 |
| LOTUS | LTS0137237 |
| wikiData | Q104988035 |