Maesasaponin VII1
| Internal ID | 912bf533-2138-4f7c-bec5-eca531b3cb0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21,22-bis[[(Z)-2-methylbut-2-enoyl]oxy]-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(1R,2S,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2OC(=O)C)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)O)O)O)O)OC1CC(C(C(C1O)O)O)CO)C)OC3O)OC(=O)C(=CC)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)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]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@@H]1O)O)O)CO)C)C)O[C@@H]3O)C)OC(=O)C)(C)C)OC(=O)/C(=C\C)/C |
| InChI | InChI=1S/C66H102O29/c1-13-26(3)53(81)92-50-51(93-54(82)27(4)14-2)66-34(22-60(50,6)7)65(95-59(66)84)20-16-33-62(10)18-17-35(61(8,9)32(62)15-19-63(33,11)64(65,12)23-36(66)85-28(5)69)88-58-49(86-30-21-29(24-67)37(70)40(73)38(30)71)46(45(78)47(90-58)52(79)80)89-57-48(42(75)39(72)31(25-68)87-57)91-56-44(77)41(74)43(76)55(83)94-56/h13-14,29-51,55-59,67-68,70-78,83-84H,15-25H2,1-12H3,(H,79,80)/b26-13-,27-14-/t29-,30-,31-,32+,33-,34+,35+,36-,37+,38-,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49-,50+,51+,55-,56-,57+,58-,59+,62+,63-,64+,65+,66-/m1/s1 |
| InChI Key | PCPFFDRQCBHOSV-ADWYXFAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C66H102O29 |
| Molecular Weight | 1359.50 g/mol |
| Exact Mass | 1358.65067721 g/mol |
| Topological Polar Surface Area (TPSA) | 453.00 Ų |
| XlogP | 2.20 |
| (-)-Maesasaponin VII1 |
| 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 | 97.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.22% | 90.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.69% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.65% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 93.23% | 93.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 92.39% | 97.34% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.19% | 91.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 90.92% | 92.98% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.62% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.45% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.02% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.40% | 92.50% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.38% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.54% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.29% | 91.07% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.10% | 98.10% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.00% | 95.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.54% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.93% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.56% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.24% | 97.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.94% | 98.95% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.67% | 97.36% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.29% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.10% | 95.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.69% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.16% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.57% | 95.58% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.49% | 89.00% |
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.
| Maesa lanceolata |
| PubChem | 163105485 |
| LOTUS | LTS0113072 |
| wikiData | Q105205906 |