ID: ALA443894
Chembl Id: CHEMBL443894
PubChem CID: 44593350
Max Phase: Preclinical
Molecular Formula: C53H82O25
Molecular Weight: 1119.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](C)[C@H](O)[C@H]2O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C53H82O25/c1-19-28(57)32(61)38(75-42-35(64)30(59)24(55)18-71-42)44(72-19)76-39-33(62)29(58)20(2)73-45(39)78-47(70)53-14-13-48(3,4)15-22(53)21-9-10-25-49(5)16-23(54)40(77-43-36(65)31(60)34(63)37(74-43)41(66)67)52(8,46(68)69)26(49)11-12-50(25,6)51(21,7)17-27(53)56/h9,19-20,22-40,42-45,54-65H,10-18H2,1-8H3,(H,66,67)(H,68,69)/t19-,20-,22-,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38+,39+,40-,42-,43-,44-,45-,49+,50+,51+,52-,53+/m0/s1
Standard InChI Key: AOIMXJGQCIOVFI-LIPHUQLUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 1119.21 | Molecular Weight (Monoisotopic): 1118.5145 | 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. Cuéllar MJ, Giner RM, Recio MC, Just MJ, Máñez S, Cerdá M, Hostettmann K, Ríos JL.. (1997) Zanhasaponins A and B, antiphospholipase A2 saponins from an antiinflammatory extract of Zanha africana root bark., 60 (11): [PMID:9392883] [10.1021/np970221r] |
| 2. Cuéllar MJ, Giner RM, Recio MC, Just MJ, Máñez S, Ríos JL, Bilia AR, Msonthi J, Hostettmann K.. (1997) Three new oleanane saponins from Zanha africana., 60 (2): [PMID:9051916] [10.1021/np960527i] |
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