Jujuboside B
| Internal ID | b86edbb8-7780-415c-b4db-5c69cda61542 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(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-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(CO1)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]7[C@@](C[C@@H](O[C@@]78C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO8)C=C(C)C)(C)O)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O |
| InChI | InChI=1S/C52H84O21/c1-22(2)15-24-16-50(8,63)42-25-9-10-30-48(6)13-12-31(47(4,5)29(48)11-14-49(30,7)51(25)20-52(42,73-24)66-21-51)69-45-41(72-44-38(62)35(59)32(56)23(3)67-44)39(27(55)19-65-45)70-46-40(36(60)34(58)28(17-53)68-46)71-43-37(61)33(57)26(54)18-64-43/h15,23-46,53-63H,9-14,16-21H2,1-8H3/t23-,24-,25+,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,37+,38+,39-,40+,41+,42-,43-,44-,45-,46-,48-,49+,50-,51-,52-/m0/s1 |
| InChI Key | OAVAUZCEOWCYCC-QEOGCQCLSA-N |
| Popularity | 17 references in papers |
| Molecular Formula | C52H84O21 |
| Molecular Weight | 1045.20 g/mol |
| Exact Mass | 1044.55050968 g/mol |
| Topological Polar Surface Area (TPSA) | 315.00 Ų |
| XlogP | 0.50 |
| 55466-05-2 |
| CHEMBL3109480 |
| CHEBI:177644 |
| HMS3887M09 |
| Jujuboside B, >=98% (HPLC) |
| HY-N0660 |
| s9214 |
| AKOS025311225 |
| CCG-270616 |
| AS-83578 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 97.07% | 91.11% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 96.90% | 95.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.86% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.08% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.95% | 94.75% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.86% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.20% | 97.25% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 92.73% | 91.24% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.96% | 98.95% |
| CHEMBL3589 | P55263 | Adenosine kinase | 90.91% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.26% | 97.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.86% | 95.50% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 89.49% | 89.05% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.29% | 92.94% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.34% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.19% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.62% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.80% | 100.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 85.57% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.31% | 95.89% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.84% | 95.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.54% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.41% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.18% | 97.31% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.80% | 92.97% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.18% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.38% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.04% | 95.56% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.82% | 98.99% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.65% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.58% | 92.62% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.57% | 89.44% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.39% | 97.28% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.18% | 94.00% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.05% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.67% | 95.38% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.59% | 98.10% |
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.
| Hovenia dulcis |
| Ziziphus jujuba |
| Ziziphus jujuba var. spinosa |
| PubChem | 24721031 |
| LOTUS | LTS0158961 |
| wikiData | Q104251316 |