[(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-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 | d4b32908-eb6d-486c-86ae-9be9576375f7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H66O17S/c1-18(20(3)15-52-35-33(31(46)25(43)16-53-35)55-36-32(51-6)30(45)24(42)17-54-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(44)28(38)26(14-39(27,34)47)56-57(48,49)50/h7-8,18-36,40-47H,9-17H2,1-6H3,(H,48,49,50)/b8-7+/t18-,19-,20-,21-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1 |
| InChI Key | SOSYNEHUFVEREI-INCQVTIHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H66O17S |
| Molecular Weight | 839.00 g/mol |
| Exact Mass | 838.40207181 g/mol |
| Topological Polar Surface Area (TPSA) | 280.00 Ų |
| XlogP | -0.20 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-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/2023/11/8de13f90-8663-11ee-b347-f798f09ff2ad.jpg "2D Structure of [(3S,4R,5R,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(E,2R,5R,6S)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-5,6-dimethylhept-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 | 99.58% | 97.25% |
| CHEMBL204 | P00734 | Thrombin | 99.30% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 98.87% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.21% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.68% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 95.23% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.18% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.78% | 83.82% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.76% | 85.31% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.95% | 92.98% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.88% | 97.14% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.47% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.81% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 90.60% | 96.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.43% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.64% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.42% | 96.77% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.05% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.87% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.71% | 98.75% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.40% | 94.75% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 87.34% | 97.28% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.94% | 98.59% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.67% | 93.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.61% | 91.19% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.11% | 95.69% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.95% | 95.83% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.01% | 92.86% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.82% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.06% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.68% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.31% | 92.88% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.25% | 96.43% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.57% | 88.81% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.55% | 97.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.13% | 93.18% |
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.
| Eurybia conspicua |
| PubChem | 163036363 |
| LOTUS | LTS0217910 |
| wikiData | Q105257171 |