(2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8S,10R,13S,14S,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-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Internal ID | 235de0b7-f952-4df5-a452-1354b5205651 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(1R,2S,4S,5S,8S,10R,13S,14S,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-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]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)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)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)C)O)O)O)O[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)CO)O)O)O)C)C)C)O)OC(=O)C |
InChI | InChI=1S/C61H96O28/c1-12-23(2)49(77)88-46-47(80-25(4)64)61-30(19-55(46,5)6)60(89-54(61)78)18-14-29-57(9)16-15-32(56(7,8)28(57)13-17-58(29,10)59(60,11)20-31(61)65)83-53-45(87-51-40(73)37(70)34(67)26(21-62)81-51)42(41(74)43(85-53)48(75)76)84-52-44(38(71)35(68)27(22-63)82-52)86-50-39(72)36(69)33(66)24(3)79-50/h12,24,26-47,50-54,62-63,65-74,78H,13-22H2,1-11H3,(H,75,76)/b23-12-/t24-,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+/m0/s1 |
InChI Key | ZEOWMNKTWBTFAT-AFCGLBOYSA-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) | 436.00 Ų |
XlogP | 0.80 |
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 | 97.44% | 96.09% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.26% | 90.17% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.75% | 97.36% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.33% | 93.00% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 91.73% | 91.24% |
CHEMBL2581 | P07339 | Cathepsin D | 88.51% | 98.95% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.08% | 86.33% |
CHEMBL237 | P41145 | Kappa opioid receptor | 87.31% | 98.10% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.87% | 89.00% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.58% | 92.50% |
CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 85.84% | 95.36% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.75% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 84.91% | 92.98% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.55% | 95.50% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.34% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.90% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.16% | 91.07% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.11% | 99.17% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.09% | 96.61% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.71% | 100.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.45% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.05% | 94.33% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 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 | 163004989 |
LOTUS | LTS0109656 |
wikiData | Q105247689 |