(-)-Maesasaponin III
Internal ID | 58150202-48ce-414e-819c-4ba5f30f21ad |
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)-22-acetyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(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(CC2O)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 |
SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CC[C@@H]6[C@@]([C@H]5CC[C@@]4([C@@H]2CC1(C)C)O[C@@H]3O)(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)C)O)OC(=O)C |
InChI | InChI=1S/C61H96O28/c1-11-23(2)49(77)87-46-47(80-24(3)64)61-30(19-55(46,4)5)60(89-54(61)79)17-13-29-57(8)15-14-32(56(6,7)28(57)12-16-58(29,9)59(60,10)20-31(61)65)83-53-45(81-26-18-25(21-62)33(66)36(69)34(26)67)42(41(74)43(85-53)48(75)76)84-52-44(38(71)35(68)27(22-63)82-52)86-51-40(73)37(70)39(72)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51-,52+,53-,54+,57+,58-,59+,60+,61-/m1/s1 |
InChI Key | RHZMITVCFZXLDN-DPEDUERASA-N |
Popularity | 0 references in papers |
Molecular Formula | C61H96O28 |
Molecular Weight | 1277.40 g/mol |
Exact Mass | 1276.60881240 g/mol |
Topological Polar Surface Area (TPSA) | 447.00 Ų |
XlogP | 0.40 |
There are no found synonyms. |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.22% | 90.17% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.65% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.29% | 94.45% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 93.28% | 91.24% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.61% | 93.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.14% | 92.98% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.43% | 97.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.74% | 95.89% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.41% | 92.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 86.99% | 95.36% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.70% | 94.08% |
CHEMBL2581 | P07339 | Cathepsin D | 86.50% | 98.95% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.30% | 91.03% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.49% | 95.50% |
CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 84.25% | 82.50% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.24% | 91.19% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 84.22% | 97.36% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.84% | 89.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.41% | 94.33% |
CHEMBL237 | P41145 | Kappa opioid receptor | 82.95% | 98.10% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.44% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.37% | 99.17% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.71% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.34% | 97.14% |
CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.25% | 95.38% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.22% | 95.56% |
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 | 163105813 |
LOTUS | LTS0081959 |
wikiData | Q105236722 |