Ziziphin
| Internal ID | f96018de-2f9e-4a2a-b63f-2c1b2c581e38 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | [(2S,3R,4R,5S,6S)-3-acetyloxy-2-[[(1S,2R,5R,7S,10R,11R,14R,15S,16S,18R,20S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-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-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2COC(C(C2O)O)OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CO[C@H]([C@@H]([C@H]2O)O)O[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@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O |
| InChI | InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)40(64-26(5)52)35(55)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)67-43-38(58)36(56)30(20-60-43)66-44-39(59)37(57)34(54)24(3)62-44/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3/t24-,25-,28-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45-,47-,48+,49-,50-,51-/m0/s1 |
| InChI Key | SPFBVQWRJFUDBB-FYBFSNJASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C51H80O18 |
| Molecular Weight | 981.20 g/mol |
| Exact Mass | 980.53446570 g/mol |
| Topological Polar Surface Area (TPSA) | 248.00 Ų |
| XlogP | 3.70 |
| 73667-51-3 |
| C08991 |
| SCHEMBL350002 |
| CHEBI:10120 |
| Q2363204 |
| 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 | 95.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.52% | 89.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.30% | 89.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.44% | 97.36% |
| CHEMBL204 | P00734 | Thrombin | 91.27% | 96.01% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.21% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.09% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.72% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.49% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.25% | 95.92% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.79% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 88.33% | 95.36% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.01% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.62% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 85.94% | 98.99% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.75% | 92.94% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 85.69% | 97.53% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 85.49% | 97.34% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 85.24% | 96.77% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 85.11% | 82.05% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.95% | 95.56% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.75% | 97.28% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.66% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.58% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.20% | 91.07% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.10% | 95.38% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 84.02% | 97.31% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.49% | 92.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 83.48% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.29% | 94.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.95% | 91.24% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.69% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 82.36% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.90% | 93.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.62% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.49% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.39% | 95.89% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.85% | 97.47% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.70% | 97.14% |
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.
To see more specific details click the taxa you are interested in.
| Sanguisorba officinalis |
| Ziziphus jujuba |
| PubChem | 441957 |
| NPASS | NPC136087 |
| LOTUS | LTS0019631 |
| wikiData | Q2363204 |