Momordicoside A
Internal ID | 47da8053-11e6-4519-92a0-a2d0601b5571 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides |
IUPAC Name | (3R,4R,5S,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
SMILES (Canonical) | CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O |
SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C)[C@@H]([C@H]([C@H](C(C)(C)O)O)O)O |
InChI | InChI=1S/C42H72O15/c1-19(27(44)32(49)35(52)39(4,5)53)20-13-14-42(8)25-11-9-21-22(40(25,6)15-16-41(20,42)7)10-12-26(38(21,2)3)57-37-34(51)31(48)29(46)24(56-37)18-54-36-33(50)30(47)28(45)23(17-43)55-36/h9,19-20,22-37,43-53H,10-18H2,1-8H3/t19-,20+,22+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33+,34+,35+,36+,37-,40-,41+,42-/m0/s1 |
InChI Key | WBYJYPOPDKQBQJ-WVMSUIAMSA-N |
Popularity | 3 references in papers |
Molecular Formula | C42H72O15 |
Molecular Weight | 817.00 g/mol |
Exact Mass | 816.48712159 g/mol |
Topological Polar Surface Area (TPSA) | 259.00 Ų |
XlogP | 1.00 |
75801-95-5 |
(3R,4R,5S,6S)-2-methyl-6-[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptane-2,3,4,5-tetrol |
CHEMBL2335926 |
CHEBI:145176 |
HY-N2111 |
AKOS037515258 |
MS-31516 |
CS-0018632 |
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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.61% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.04% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.09% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
CHEMBL2581 | P07339 | Cathepsin D | 92.90% | 98.95% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 89.96% | 97.79% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 89.95% | 95.93% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.40% | 97.14% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.15% | 95.89% |
CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.96% | 96.21% |
CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 85.82% | 100.00% |
CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.02% | 98.05% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
CHEMBL1977 | P11473 | Vitamin D receptor | 83.95% | 99.43% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.83% | 86.33% |
CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.66% | 100.00% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.77% | 93.04% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.80% | 100.00% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.62% | 90.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.21% | 92.62% |
CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.71% | 100.00% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.70% | 95.71% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.68% | 94.45% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.62% | 89.00% |
CHEMBL5028 | O14672 | ADAM10 | 80.58% | 97.50% |
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.
Momordica charantia |
PubChem | 71717038 |
LOTUS | LTS0154042 |
wikiData | Q105301161 |