(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,18R,20R,22S)-18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
| Internal ID | 8d06a0db-3561-42f4-83e9-5d03a6641a33 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,18R,20R,22S)-18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C8(C(CC(O8)C(C)(C)O)OC79CC6(C5(CCC4C3(C)C)C)CO9)C)C)CO)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]([C@H](O[C@H]2OC3CC[C@@]4([C@H]5CC[C@@H]6[C@H]7[C@@]8([C@@H](C[C@@H](O8)C(C)(C)O)O[C@@]79C[C@]6([C@@]5(CC[C@H]4C3(C)C)C)CO9)C)C)CO)O)O)O)O)O |
| InChI | InChI=1S/C42H68O14/c1-19-27(44)29(46)31(48)34(51-19)54-32-30(47)28(45)21(16-43)52-35(32)53-24-12-13-38(6)22(36(24,2)3)11-14-39(7)23(38)10-9-20-33-40(8)26(15-25(55-40)37(4,5)49)56-42(33)17-41(20,39)18-50-42/h19-35,43-49H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24?,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,38-,39+,40-,41-,42-/m0/s1 |
| InChI Key | UVECFACYEYHBAX-YIRWZAIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H68O14 |
| Molecular Weight | 797.00 g/mol |
| Exact Mass | 796.46090684 g/mol |
| Topological Polar Surface Area (TPSA) | 206.00 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,18R,20R,22S)-18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1a5b95b0-865e-11ee-b1ac-2f0d3531f80c.jpg "2D Structure of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[(1S,2R,5R,10R,11R,14R,15S,16R,18R,20R,22S)-18-(2-hydroxypropan-2-yl)-2,6,6,10,16-pentamethyl-17,21,23-trioxaheptacyclo[20.2.1.01,14.02,11.05,10.015,22.016,20]pentacosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 97.42% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.05% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.84% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.26% | 96.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.27% | 97.36% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 92.24% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.90% | 98.10% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.57% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.05% | 95.93% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.76% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.12% | 98.95% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 88.80% | 97.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.63% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.34% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.11% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.27% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.53% | 91.24% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.51% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.04% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.96% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.71% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.79% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.31% | 92.97% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.27% | 89.05% |
| CHEMBL4105786 | P41182 | B-cell lymphoma 6 protein | 82.87% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.77% | 95.58% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.64% | 92.62% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.60% | 95.38% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.99% | 97.93% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.97% | 99.17% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.56% | 97.28% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.87% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.64% | 97.14% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.63% | 93.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.28% | 91.03% |
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 | 101635354 |
| LOTUS | LTS0198494 |
| wikiData | Q104251313 |