1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid
| Internal ID | cf31236a-0ef3-446d-8af5-efdbfdee7062 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | (2R,4aS,6aS,6aS,6bR,8aR,9R,10S,12S,12aR,14bS)-10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2CC(C(C3C2(C4CC=C5C6CC(CCC6(CCC5(C4(CC3)C)C)C)(C)C(=O)O)C)(C)COC(=O)C)OC(=O)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@H]([C@@]([C@H]3[C@]2([C@H]4CC=C5[C@H]6C[C@](CC[C@@]6(CC[C@]5([C@@]4(CC3)C)C)C)(C)C(=O)O)C)(C)COC(=O)C)OC(=O)C)O)O)O |
| InChI | InChI=1S/C40H62O11/c1-21-30(43)31(44)32(45)33(49-21)51-29-18-28(50-23(3)42)37(6,20-48-22(2)41)26-12-13-39(8)27(40(26,29)9)11-10-24-25-19-36(5,34(46)47)15-14-35(25,4)16-17-38(24,39)7/h10,21,25-33,43-45H,11-20H2,1-9H3,(H,46,47)/t21-,25+,26-,27-,28-,29-,30-,31+,32+,33-,35+,36+,37-,38+,39+,40-/m0/s1 |
| InChI Key | NJMVODKHGFCBMG-SHXRZKMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C40H62O11 |
| Molecular Weight | 718.90 g/mol |
| Exact Mass | 718.42921279 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | 5.30 |
| BDBM50295299 |
| 1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid |
![2D Structure of 1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic acid](https://plantaedb.com/storage/docs/compounds/2023/11/1-o-alpha-l-rhamnopyranosyl-23-acetoxy-3beta-acetylimberbic-acid.jpg "2D Structure of 1-O-[alpha-L-(Rhamnopyranosyl]-23-acetoxy-3beta-acetylimberbic 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.20% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.97% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.38% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.88% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.69% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.55% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 89.17% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.91% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.81% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.15% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.10% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.93% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.64% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.39% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 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.
| Combretum sundaicum |
| PubChem | 45269014 |
| LOTUS | LTS0171289 |
| wikiData | Q105180220 |