[(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 | c58cdd6f-e4e1-401d-855d-6881c8a7c14a |
| 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)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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/C49H80O23S/c1-20(2)14-23(50)17-49(7,60)32-9-8-26-25-16-30(28-15-24(72-73(61,62)63)10-12-47(28,5)27(25)11-13-48(26,32)6)68-45-40(59)41(34(53)22(4)67-45)70-46-42(71-44-39(58)37(56)33(52)21(3)66-44)36(55)31(19-65-46)69-43-38(57)35(54)29(51)18-64-43/h11,20-22,24-26,28-46,51-60H,8-10,12-19H2,1-7H3,(H,61,62,63)/t21-,22-,24+,25+,26+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38-,39-,40-,41+,42-,43+,44+,45+,46+,47-,48+,49+/m1/s1 |
| InChI Key | WTZWAXPAOCLIOE-LKLTTZRJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C49H80O23S |
| Molecular Weight | 1069.20 g/mol |
| Exact Mass | 1068.48110997 g/mol |
| Topological Polar Surface Area (TPSA) | 365.00 Ų |
| XlogP | -2.00 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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/2023/11/1f56c640-8654-11ee-a1cd-9bd610774e15.jpg "2D Structure of [(3S,5S,6S,8S,10S,13S,14S,17S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-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 | 99.00% | 97.25% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 98.58% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.96% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.94% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.30% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.31% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.08% | 91.19% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.54% | 86.92% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 86.94% | 92.78% |
| CHEMBL5028 | O14672 | ADAM10 | 86.86% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.70% | 96.77% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.36% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.25% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 85.44% | 96.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.03% | 95.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.00% | 96.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.99% | 91.07% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.46% | 94.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.91% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.65% | 95.89% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.37% | 96.90% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.61% | 97.14% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.97% | 94.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.67% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.54% | 92.88% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.40% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.01% | 85.14% |
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 | 101925906 |
| LOTUS | LTS0194316 |
| wikiData | Q105312890 |