ID: ALA450111
Chembl Id: CHEMBL450111
PubChem CID: 44593349
Max Phase: Preclinical
Molecular Formula: C48H74O21
Molecular Weight: 987.10
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](O)[C@H]1O
Standard InChI: InChI=1S/C48H74O21/c1-18-26(51)28(53)32(57)38(64-18)67-35-30(55)27(52)19(2)65-40(35)69-42(63)48-14-13-43(3,4)15-21(48)20-9-10-23-44(5)16-22(49)36(68-39-33(58)29(54)31(56)34(66-39)37(59)60)47(8,41(61)62)24(44)11-12-45(23,6)46(20,7)17-25(48)50/h9,18-19,21-36,38-40,49-58H,10-17H2,1-8H3,(H,59,60)(H,61,62)/t18-,19-,21-,22-,23+,24+,25+,26-,27-,28+,29-,30+,31-,32+,33+,34-,35+,36-,38-,39-,40-,44+,45+,46+,47-,48+/m0/s1
Standard InChI Key: FOVJATQXFPGIBQ-MERMWVLUSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 987.10 | Molecular Weight (Monoisotopic): 986.4723 | AlogP: -0.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 349.35 | Molecular Species: ACID | HBA: 19 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 21 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.24 | CX Basic pKa: ┄ | CX LogP: 0.09 | CX LogD: -6.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 69 | QED Weighted: 0.08 | Np Likeness Score: 2.36 |
| 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] |
Source(1):
