Bioactive Compound Details
| BioID | bio197679 |
|---|---|
| Name | None |
| ChEMBL ID | CHEMBL2349299 |
| Molecular Formula | C103H166O55 |
| Molecular Weight | 2284.41 |
| Molecular Weight (Monoisotopic) | 2283.0193 |
| Type | Unknown |
| Max Phase | -- |
| Target ID | Tar81 |
| Target Name | None |
| Synonyms | Quillaja saponin 1|Quillaja saponin 2 |
| Smiles | CCC(C)C(CC(O)CC(=O)O[C@H]1[C@@H](O)[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O[C@@H]3OCC(O)(O)[C@H]3O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O)OC(=O)CC(O)CC(O[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(C)CC |
| Inchi | InChI=1S/C103H166O55/c1-14-37(3)48(143-57(113)26-43(109)25-49(38(4)15-2)144-92-81(64(120)52(32-106)147-92)155-88-69(125)65(121)59(115)39(5)140-88)24-42(108)27-58(114)149-77-60(116)40(6)141-93(82(77)157-91-74(130)79(153-89-70(126)66(122)62(118)50(30-104)145-89)75(41(7)142-91)150-87-73(129)76(47(111)34-138-87)151-95-84(131)103(135,136)36-139-95)158-96(134)102-23-22-97(8,9)28-45(102)44-16-17-54-98(10)20-19-56(99(11,35-107)53(98)18-21-100(54,12)101(44,13)29-55(102)112)148-94-83(156-90-71(127)67(123)63(119)51(31-105)146-90)78(72(128)80(154-94)85(132)133)152-86-68(124)61(117)46(110)33-137-86/h16,35,37-43,45-56,59-84,86-95,104-106,108-112,115-131,135-136H,14-15,17-34,36H2,1-13H3,(H,132,133)/t37?,38?,39-,40+,41-,42?,43?,45-,46+,47+,48?,49?,50+,51+,52-,53+,54+,55+,56-,59-,60-,61-,62+,63-,64-,65+,66-,67-,68+,69+,70+,71+,72-,73+,74+,75-,76-,77-,78-,79-,80-,81+,82+,83+,84-,86-,87-,88-,89-,90-,91-,92+,93-,94-,95-,98-,99-,100+,101+,102+/m0/s1 |
| Inchi Key | ALDXFNDFIWRNKW-IMMPTFGOSA-N |
| Molecular Species | None |
| Targets | 3.0 |
| Bioactivities | 16.0 |
| Np Likeness Score | None |
| Records Key | ['Quillaja saponin 2, Sapogenin 10-11%', 'Quillaja saponin 1, sapogenin 20-35%'] |
| Records Name | ['Quillaja saponin 2', 'Quillaja saponin 1'] |
| Withdrawn Flag | False |
| Orphan | -1 |
Molecular Structure
