[17-[5-[[5-(1,2-Dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate
| Internal ID | 26d91ccc-6756-4ba3-b1a1-a0c9b7af5539 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [17-[5-[[5-(1,2-dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)C(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)OS(=O)(=O)O)O)C)O |
| SMILES (Isomeric) | CC(C)C(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)OS(=O)(=O)O)O)C)O |
| InChI | InChI=1S/C40H68O18S/c1-18(2)20(16-54-37-34(31(48)32(56-37)24(44)15-41)57-36-33(53-6)30(47)25(45)17-55-36)8-7-19(3)21-13-23(43)35-38(21,4)12-10-27-39(5)11-9-22(42)29(46)28(39)26(14-40(27,35)49)58-59(50,51)52/h7-8,18-37,41-49H,9-17H2,1-6H3,(H,50,51,52) |
| InChI Key | SPPURJGRKYBQMK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H68O18S |
| Molecular Weight | 869.00 g/mol |
| Exact Mass | 868.41263649 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | -0.30 |
| There are no found synonyms. |
![2D Structure of [17-[5-[[5-(1,2-Dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e6c130b0-830d-11ee-9b2c-5fb14f68c9b7.jpg "2D Structure of [17-[5-[[5-(1,2-Dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxymethyl]-6-methylhept-3-en-2-yl]-3,4,8,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.73% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.72% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.38% | 95.93% |
| CHEMBL204 | P00734 | Thrombin | 98.34% | 96.01% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.98% | 98.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.08% | 95.58% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 95.78% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.32% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.67% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.70% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.49% | 97.14% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.44% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 92.13% | 95.83% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.87% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.75% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.48% | 91.03% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.47% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.94% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 89.80% | 96.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.60% | 85.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.75% | 98.75% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 87.94% | 92.78% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 87.74% | 92.38% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 87.62% | 92.98% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.36% | 94.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.24% | 97.28% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.53% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.40% | 99.18% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.32% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.28% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.21% | 85.14% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 86.05% | 93.18% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.69% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.46% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.96% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.21% | 92.94% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.99% | 97.47% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.44% | 94.66% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.11% | 97.50% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.38% | 95.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.24% | 88.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.98% | 97.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 80.84% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.39% | 95.00% |
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.
| Aster tataricus |
| PubChem | 73836450 |
| LOTUS | LTS0086650 |
| wikiData | Q105257515 |