2-Butenoic acid, 2-methyl-, (3R,4R,4aR,5R,6aS,6bR,10S,12aR,14aS,16S)-5-(acetyloxy)-10-[[O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-O-beta-D-galactopyranosyl-(1->3)-O-[beta-D-galactopyranosyl-(1->2)]-beta-D-glucopyranosyl]oxy]octadecahydro-4,5,16-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-2H,5H-14a,4a-(epoxymethano)picen-3-yl ester, (2E)-
Internal ID | dce945d6-d6f6-43ad-b00f-305f441783a0 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | [(1S,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-10-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-21-yl] (E)-2-methylbut-2-enoate |
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)CO)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)O |
SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@]23[C@@H](C[C@]4([C@@]5(CCC6[C@@](C5CC[C@@]4(C2CC1(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)CO)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)OC(=O)C)O |
InChI | InChI=1S/C61H98O27/c1-12-24(2)49(76)87-48-47(75)61-32(19-55(48,5)6)60(88-54(61)77)18-14-31-57(9)16-15-33(56(7,8)30(57)13-17-58(31,10)59(60,11)20-34(61)79-26(4)65)83-53-46(86-51-43(74)40(71)36(67)27(21-62)80-51)44(38(69)29(23-64)82-53)84-52-45(41(72)37(68)28(22-63)81-52)85-50-42(73)39(70)35(66)25(3)78-50/h12,25,27-48,50-54,62-64,66-75,77H,13-23H2,1-11H3/b24-12+/t25-,27+,28+,29+,30?,31?,32?,33-,34+,35-,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46+,47-,48-,50-,51-,52-,53-,54-,57-,58+,59-,60-,61+/m0/s1 |
InChI Key | FYNNAMFUCCYABL-FAZNNLEXSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C61H98O27 |
Molecular Weight | 1263.40 g/mol |
Exact Mass | 1262.62954785 g/mol |
Topological Polar Surface Area (TPSA) | 419.00 Ų |
XlogP | 0.50 |
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 |
---|---|---|---|---|
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.16% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 94.64% | 91.24% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.72% | 97.36% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.79% | 90.17% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.09% | 93.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.02% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.56% | 89.00% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.48% | 91.07% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.24% | 96.61% |
CHEMBL2581 | P07339 | Cathepsin D | 85.94% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.70% | 95.56% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.61% | 95.50% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.44% | 94.45% |
CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.87% | 92.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.74% | 94.00% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.42% | 94.75% |
CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.26% | 98.99% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.29% | 100.00% |
CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.01% | 94.33% |
CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.61% | 91.03% |
CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.49% | 92.94% |
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 | 6478540 |
LOTUS | LTS0276341 |
wikiData | Q105004596 |