(3I(2),16I+/-)-3-[(6-O-I+/--L-Arabinopyranosyl-I(2)-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid
| Internal ID | cc58b4d7-6e90-4132-a31e-f3a9a5c311a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| SMILES (Canonical) | CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C(=O)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O |
| InChI | InChI=1S/C41H66O13/c1-36(2)14-15-41(35(49)50)21(16-36)20-8-9-25-38(5)12-11-27(37(3,4)24(38)10-13-39(25,6)40(20,7)17-26(41)43)54-34-32(48)30(46)29(45)23(53-34)19-52-33-31(47)28(44)22(42)18-51-33/h8,21-34,42-48H,9-19H2,1-7H3,(H,49,50)/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,38-,39+,40+,41+/m0/s1 |
| InChI Key | YOFVOAYCIARLQE-JYTHRGSDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C41H66O13 |
| Molecular Weight | 767.00 g/mol |
| Exact Mass | 766.45034216 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 3.20 |
| (3beta,16alpha)-3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid |
| 78285-89-9 |
![2D Structure of (3I(2),16I+/-)-3-[(6-O-I+/--L-Arabinopyranosyl-I(2)-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dc2c9b10-8838-11ee-b822-2f19e8258793.jpg "2D Structure of (3I(2),16I+/-)-3-[(6-O-I+/--L-Arabinopyranosyl-I(2)-D-glucopyranosyl)oxy]-16-hydroxyolean-12-en-28-oic acid")
| 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 | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.66% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.92% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.97% | 95.56% |
| CHEMBL5028 | O14672 | ADAM10 | 85.76% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.71% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.12% | 92.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.52% | 96.77% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.42% | 95.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.31% | 100.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.25% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.06% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.32% | 89.00% |
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.
| Pithecellobium dulce |
| PubChem | 102066429 |
| LOTUS | LTS0134971 |
| wikiData | Q105351287 |