beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha,22alpha)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-
| Internal ID | ac809ca4-7c9a-4b13-b261-dd518f2d16e9 |
| 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,8R,8aR,9S,12aS,14aR,14bR)-4-formyl-8-hydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| SMILES (Canonical) | CC=C(C)C(=O)OC1CC(CC2C1(C(CC3(C2=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)O)CO)(C)C |
| SMILES (Isomeric) | C/C=C(/C)\C(=O)O[C@H]1CC(C[C@@H]2[C@]1([C@@H](C[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C |
| InChI | InChI=1S/C57H88O25/c1-9-24(2)47(73)77-34-18-52(3,4)16-26-25-10-11-31-53(5)14-13-33(54(6,22-59)30(53)12-15-55(31,7)56(25,8)17-32(63)57(26,34)23-60)78-51-45(82-49-40(69)38(67)37(66)29(19-58)76-49)42(41(70)43(80-51)46(71)72)79-50-44(36(65)28(62)21-75-50)81-48-39(68)35(64)27(61)20-74-48/h9-10,22,26-45,48-51,58,60-70H,11-21,23H2,1-8H3,(H,71,72)/b24-9-/t26-,27+,28-,29+,30+,31+,32+,33-,34-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,48-,49-,50-,51+,53-,54-,55+,56+,57-/m0/s1 |
| InChI Key | MHYNEDICVBVDKF-MLKDDPGESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C57H88O25 |
| Molecular Weight | 1173.30 g/mol |
| Exact Mass | 1172.56146829 g/mol |
| Topological Polar Surface Area (TPSA) | 397.00 Ų |
| XlogP | 0.20 |
| beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha,22alpha)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]- |
| DTXSID901098245 |
| (3beta,4alpha,16alpha,22alpha)-16,28-Dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-beta-D-glucopyranosiduronic acid |
![2D Structure of beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha,22alpha)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->3)]-](https://plantaedb.com/storage/docs/compounds/2023/11/0d7dc930-83b0-11ee-bd2a-975400e7e24e.jpg "2D Structure of beta-D-Glucopyranosiduronic acid, (3beta,4alpha,16alpha,22alpha)-16,28-dihydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]-23-oxoolean-12-en-3-yl O-beta-D-galactopyranosyl-(1-->2)-O-[O-beta-D-xylopyranosyl-(1-->2)-alpha-L-arabinopyranosyl-(1-->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 | 97.50% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.34% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.49% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.32% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.97% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.61% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.66% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.44% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.70% | 95.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 85.69% | 97.36% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.54% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.32% | 97.25% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 84.91% | 89.44% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 84.28% | 91.24% |
| CHEMBL5028 | O14672 | ADAM10 | 83.92% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.31% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.18% | 91.07% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.09% | 95.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.37% | 96.21% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.26% | 94.23% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.02% | 94.33% |
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.
| Bixa orellana |
| Camellia sinensis |
| PubChem | 100999233 |
| LOTUS | LTS0208211 |
| wikiData | Q105187407 |