[(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
| Internal ID | c8d1a535-fa6a-4935-8584-93eba0c4a12d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-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/C57H92O27S/c1-21(2)16-27(59)17-22(3)30-10-11-31-29-19-34(33-18-28(84-85(71,72)73)12-14-57(33,9)32(29)13-15-56(30,31)8)78-53-46(70)48(39(63)35(20-58)79-53)81-55-50(83-52-44(68)41(65)37(61)24(5)75-52)45(69)47(26(7)77-55)80-54-49(42(66)38(62)25(6)76-54)82-51-43(67)40(64)36(60)23(4)74-51/h13,16,22-26,28-31,33-55,58,60-70H,10-12,14-15,17-20H2,1-9H3,(H,71,72,73)/t22-,23+,24+,25+,26+,28-,29-,30+,31-,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+/m0/s1 |
| InChI Key | ZTZLOOAFTWLSCY-CCFVOHAQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H92O27S |
| Molecular Weight | 1241.40 g/mol |
| Exact Mass | 1240.55466883 g/mol |
| Topological Polar Surface Area (TPSA) | 424.00 Ų |
| XlogP | -1.10 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-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/2023/11/17e6ae70-82ac-11ee-a79b-f5f8a310d432.jpg "2D Structure of [(3S,5S,6S,8S,10S,13R,14S,17R)-6-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-5-[(2S,3R,4S,5S,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-(hydroxymethyl)oxan-2-yl]oxy-10,13-dimethyl-17-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.78% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.83% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.07% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.41% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.33% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.25% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.81% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.51% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.90% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.97% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.59% | 86.33% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.48% | 86.92% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.41% | 91.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.36% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.70% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.06% | 94.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.72% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 163010754 |
| LOTUS | LTS0023594 |
| wikiData | Q105383387 |