[(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
| Internal ID | 1610089e-3dbd-4ae5-a8d3-394eb8587ac1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | [(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O)OS(=O)(=O)O)C)CCC5C3(CC(C6(C5C(CC6)C(C)(C)O)CO)O)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(C[C@@H]([C@@]5([C@@H]4[C@@H](CC5)C(C)(C)O)CO)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)OS(=O)(=O)O |
| InChI | InChI=1S/C36H62O12S/c1-31(2)22-11-14-34(6)23(9-8-20-26-19(32(3,4)42)10-15-36(26,18-38)24(39)16-35(20,34)7)33(22,5)13-12-25(31)47-30-29(48-49(43,44)45)28(41)27(40)21(17-37)46-30/h19-30,37-42H,8-18H2,1-7H3,(H,43,44,45)/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28+,29-,30+,33+,34-,35-,36+/m1/s1 |
| InChI Key | JXIIXJROIUGROV-SDCTZQJSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H62O12S |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.39619858 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 4.20 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/e0811b10-85a2-11ee-9cfb-edba8fa43861.jpg "2D Structure of [(2R,3R,4S,5S,6R)-2-[[(1R,3aS,4S,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-4-hydroxy-3a-(hydroxymethyl)-1-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.90% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.19% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.78% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.55% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.37% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.54% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 88.87% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.28% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.56% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.54% | 97.14% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.70% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.63% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.54% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.83% | 96.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.67% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.94% | 96.21% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.46% | 95.83% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.35% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.75% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.58% | 86.92% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.00% | 85.31% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.40% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.34% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.29% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.16% | 96.43% |
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.
| Arenaria filicaulis |
| PubChem | 101945372 |
| LOTUS | LTS0188081 |
| wikiData | Q104667998 |