(3beta,4alpha)-28-[(O-6-Deoxy-alpha-L-mannopyranosyl-(1-->3)-O-[O-beta-D-xylopyranosyl-(1-->4)-6-deoxy-alpha-L-mannopyranosyl-(1-->2)]-6-deoxy-beta-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid
Internal ID | dfc330be-c5dc-4253-afbf-eda7e3913e76 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
IUPAC Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(CO4)O)O)O)O)O)OC(=O)C56CCC(CC5C7=CCC8C9(CCC(C(C9CCC8(C7(CC6)C)C)(C)C=O)OC1C(C(C(C(O1)C(=O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)C)O)O)O)O |
SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(CC[C@@H]9[C@@]8(CC[C@@H]([C@@]9(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]5CC(CC6)(C)C)C)C)O)O)O)O |
InChI | InChI=1S/C65H102O31/c1-24-34(69)38(73)44(79)54(86-24)92-48-35(70)25(2)87-58(51(48)95-55-46(81)42(77)47(26(3)88-55)91-53-43(78)36(71)29(68)22-85-53)96-59(84)65-18-16-60(4,5)20-28(65)27-10-11-32-61(6)14-13-33(62(7,23-67)31(61)12-15-64(32,9)63(27,8)17-19-65)90-57-50(41(76)40(75)49(93-57)52(82)83)94-56-45(80)39(74)37(72)30(21-66)89-56/h10,23-26,28-51,53-58,66,68-81H,11-22H2,1-9H3,(H,82,83)/t24-,25+,26-,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38+,39-,40-,41-,42-,43+,44+,45+,46+,47-,48-,49-,50+,51+,53-,54-,55-,56-,57+,58-,61-,62-,63+,64+,65-/m0/s1 |
InChI Key | ULHRDLGYAHWAGO-NDAKJGMLSA-N |
Popularity | 0 references in papers |
Molecular Formula | C65H102O31 |
Molecular Weight | 1379.50 g/mol |
Exact Mass | 1378.6405065 g/mol |
Topological Polar Surface Area (TPSA) | 486.00 Ų |
XlogP | -1.80 |
(3beta,4alpha)-28-[(O-6-Deoxy-alpha-L-mannopyranosyl-(1-->3)-O-[O-beta-D-xylopyranosyl-(1-->4)-6-deoxy-alpha-L-mannopyranosyl-(1-->2)]-6-deoxy-beta-D-galactopyranosyl)oxy]-23,28-dioxoolean-12-en-3-yl 2-O-beta-D-galactopyranosyl-beta-D-glucopyranosiduronic acid |
333333-20-3 |
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 | 98.14% | 91.11% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 95.32% | 97.36% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.10% | 96.09% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.82% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 92.91% | 98.95% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.51% | 95.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.04% | 86.33% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.62% | 97.09% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.99% | 89.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.23% | 100.00% |
CHEMBL4302 | P08183 | P-glycoprotein 1 | 85.02% | 92.98% |
CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.65% | 86.92% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.59% | 93.00% |
CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.10% | 95.50% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.16% | 99.17% |
CHEMBL5028 | O14672 | ADAM10 | 82.52% | 97.50% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.34% | 96.77% |
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 | 10654046 |
LOTUS | LTS0144371 |
wikiData | Q105275150 |