ID: ALA2349299
PubChem CID: 71720835
Max Phase: Preclinical
Molecular Formula: C103H166O55
Molecular Weight: 2284.41
Molecule Type: Unknown
Associated Items:
Synonyms: Quillaja saponin 1 | Quillaja saponin 2 | Quillaja saponin 1|Quillaja saponin 2|CHEMBL2349299
Canonical 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
Standard 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
Standard InChI Key: ALDXFNDFIWRNKW-IMMPTFGOSA-N
Molfile:
RDKit 2D
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M END| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 2284.41 | Molecular Weight (Monoisotopic): 2283.0193 | AlogP: ┄ | #Rotatable Bonds: ┄ |
| Polar Surface Area: ┄ | Molecular Species: ┄ | HBA: ┄ | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): ┄ | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: ┄ | CX LogD: ┄ |
| Aromatic Rings: ┄ | Heavy Atoms: ┄ | QED Weighted: ┄ | Np Likeness Score: ┄ |
| 1. Gilabert-Oriol R, Mergel K, Thakur M, von Mallinckrodt B, Melzig MF, Fuchs H, Weng A.. (2013) Real-time analysis of membrane permeabilizing effects of oleanane saponins., 21 (8): [PMID:23454223] [10.1016/j.bmc.2013.01.061] |
| 2. Gilabert-Oriol R, Mergel K, Thakur M, von Mallinckrodt B, Melzig MF, Fuchs H, Weng A.. (2013) Real-time analysis of membrane permeabilizing effects of oleanane saponins., 21 (8): [PMID:23454223] [10.1016/j.bmc.2013.01.061] |
Source(1):