[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | 838778bb-8358-452f-8f53-0069924d6d8c |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C57H94O27S/c1-21(2)17-27(58)20-57(10,70)34-12-11-30-29-19-33(32-18-28(84-85(71,72)73)13-15-55(32,8)31(29)14-16-56(30,34)9)79-52-45(69)47(38(62)25(6)76-52)81-54-49(83-51-43(67)40(64)36(60)23(4)75-51)44(68)46(26(7)78-54)80-53-48(41(65)37(61)24(5)77-53)82-50-42(66)39(63)35(59)22(3)74-50/h14,21-26,28-30,32-54,59-70H,11-13,15-20H2,1-10H3,(H,71,72,73)/t22-,23-,24-,25-,26-,28+,29+,30+,32-,33+,34+,35+,36-,37+,38-,39+,40+,41+,42-,43-,44+,45-,46-,47+,48-,49-,50+,51+,52+,53+,54+,55-,56+,57+/m1/s1 |
| InChI Key | PRQCNYXSSYLFKE-PFGUNINESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H94O27S |
| Molecular Weight | 1243.40 g/mol |
| Exact Mass | 1242.57031889 g/mol |
| Topological Polar Surface Area (TPSA) | 424.00 Ų |
| XlogP | -2.20 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/fdfc2f20-8538-11ee-8d46-c530fc977032.jpg "2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-17-[(2S)-2-hydroxy-6-methyl-4-oxoheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-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 | 99.12% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.20% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.68% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 96.54% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.07% | 95.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.05% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.75% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.07% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.63% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.43% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.22% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.03% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.10% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.08% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.40% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.24% | 95.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.09% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.46% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 83.13% | 97.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.07% | 97.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.95% | 92.50% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 82.04% | 92.78% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.51% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.26% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.76% | 94.97% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.66% | 96.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.16% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162876274 |
| LOTUS | LTS0043509 |
| wikiData | Q105213863 |