N-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide
| Internal ID | f06923c9-adb6-4170-bcc6-c1dd149021f3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | N-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)NC(=O)C)O)O)OC9C(C(C(CO9)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CC(C78C6CC(C(C7)OC8=O)(C)C)O)C)C)C)NC(=O)C)O)O)OC9C(C(C(CO9)O)O)O)O)O |
| InChI | InChI=1S/C49H77NO17/c1-21-33(54)37(58)39(67-41-38(59)34(55)25(52)19-61-41)42(63-21)62-20-26-35(56)36(57)32(50-22(2)51)40(64-26)65-30-13-14-46(7)27(45(30,5)6)12-15-47(8)28(46)11-10-23-24-16-44(3,4)31-18-49(24,43(60)66-31)29(53)17-48(23,47)9/h10,21,24-42,52-59H,11-20H2,1-9H3,(H,50,51) |
| InChI Key | LCXRMFCNJMQRKG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H77NO17 |
| Molecular Weight | 952.10 g/mol |
| Exact Mass | 951.51914999 g/mol |
| Topological Polar Surface Area (TPSA) | 273.00 Ų |
| XlogP | 1.00 |
| There are no found synonyms. |
![2D Structure of N-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/0e029760-86d2-11ee-9cfb-a5f6fe4ef24f.jpg "2D Structure of N-[6-[[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-[(2-hydroxy-4,5,9,9,13,20,20-heptamethyl-23-oxo-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracos-16-en-10-yl)oxy]oxan-3-yl]acetamide")
| 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 | 98.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.41% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.62% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.50% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.94% | 89.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.84% | 95.93% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 87.07% | 95.71% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.70% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 86.16% | 97.78% |
| CHEMBL5028 | O14672 | ADAM10 | 86.05% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.96% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.85% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.64% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.58% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.42% | 96.43% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.79% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.48% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.31% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.06% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.88% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
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.
| Albizia adianthifolia |
| Albizia julibrissin |
| PubChem | 75072108 |
| LOTUS | LTS0207151 |
| wikiData | Q105150050 |