Protojujuboside B
| Internal ID | 4660db9c-50f8-4868-b36f-fe57507e453e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (3S,5R,8R,9R,10R,13R,14S,17S)-3-[(2S,3R,4S,5S)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-14-(hydroxymethyl)-17-[(2S,4R)-2-hydroxy-6-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,8,10-tetramethyl-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)CO)C(C)(CC(C=C(C)C)OC7C(C(C(C(O7)CO)O)O)O)O)C)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@@H]6[C@H](C(=O)C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO)[C@](C)(C[C@H](C=C(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O)O)O |
| InChI | InChI=1S/C58H96O27/c1-23(2)15-25(79-51-45(74)41(70)38(67)30(18-59)80-51)16-57(8,75)35-26-9-10-33-55(6)13-12-34(54(4,5)32(55)11-14-56(33,7)58(26,22-61)17-27(35)62)82-52-48(85-50-44(73)40(69)36(65)24(3)78-50)46(29(64)21-77-52)83-53-47(42(71)39(68)31(19-60)81-53)84-49-43(72)37(66)28(63)20-76-49/h15,24-26,28-53,59-61,63-75H,9-14,16-22H2,1-8H3/t24-,25-,26+,28+,29-,30+,31+,32-,33+,34-,35+,36-,37-,38+,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49-,50-,51+,52-,53-,55-,56+,57-,58-/m0/s1 |
| InChI Key | JWDBYPGADNNYPU-KRACRRDZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C58H96O27 |
| Molecular Weight | 1225.40 g/mol |
| Exact Mass | 1224.61389778 g/mol |
| Topological Polar Surface Area (TPSA) | 433.00 Ų |
| XlogP | -2.00 |
| C17829 |
| 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 | 99.02% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.63% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.54% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.78% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.21% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.73% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.46% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.51% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.62% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.77% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.95% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.68% | 99.17% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.63% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.78% | 97.50% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.73% | 92.88% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.44% | 92.94% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 82.25% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.95% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.75% | 100.00% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.70% | 97.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.58% | 92.62% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.04% | 95.53% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.01% | 93.00% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.76% | 92.78% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.03% | 92.50% |
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.
| Ziziphus jujuba |
| PubChem | 71448944 |
| LOTUS | LTS0195809 |
| wikiData | Q105136090 |