[(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-3,4,6,7-tetrahydroxy-17-[(2S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate
| Internal ID | c7272993-109b-4b68-807f-4883623f6d6b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-3,4,6,7-tetrahydroxy-17-[(2S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O10S/c1-12(2)13(3)9-17(29)14(4)16-10-18(30)21-20-15(7-8-27(16,21)5)28(6)11-19(38-39(35,36)37)23(31)25(33)22(28)26(34)24(20)32/h12-17,19-26,29,31-34H,7-11H2,1-6H3,(H,35,36,37)/t13?,14-,15-,16+,17?,19-,20+,21-,22+,23+,24+,25-,26+,27+,28+/m0/s1 |
| InChI Key | OEAYSNKGPYRKKO-XLULTQIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O10S |
| Molecular Weight | 576.70 g/mol |
| Exact Mass | 576.29681890 g/mol |
| Topological Polar Surface Area (TPSA) | 190.00 Ų |
| XlogP | 2.00 |
| There are no found synonyms. |
![2D Structure of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-3,4,6,7-tetrahydroxy-17-[(2S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/1b047290-859f-11ee-a50d-639169043ddc.jpg "2D Structure of [(2S,3S,4S,5S,6R,7R,8R,9S,10R,13R,14S,17R)-3,4,6,7-tetrahydroxy-17-[(2S)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthren-2-yl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.21% | 85.31% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.01% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 95.71% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.90% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.14% | 98.59% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.99% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.82% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.57% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.15% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.92% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.62% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.29% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 87.41% | 88.81% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 87.25% | 94.66% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.96% | 92.97% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.81% | 92.68% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.67% | 96.77% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.15% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.44% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.81% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.70% | 91.03% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.67% | 90.71% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 83.04% | 92.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.92% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.27% | 89.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.85% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102062537 |
| LOTUS | LTS0071302 |
| wikiData | Q105190150 |