ID: ALA2024316
PubChem CID: 145948337
Max Phase: Preclinical
Molecular Formula: C42H69NO16
Molecular Weight: 808.96
Molecule Type: Small molecule
Associated Items:
Synonyms: Glycyrrhizinic Acid Ammonium Salt Hydrate
Canonical SMILES: CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12.N.O
Standard InChI: InChI=1S/C42H64O15.H3N.H2O/c1-37(2)23-8-11-42(7)32(21(44)16-19-20-17-39(4,36(52)53)13-12-38(20,3)14-15-41(19,42)6)40(23,5)10-9-24(37)55-35-31(28(48)27(47)30(56-35)33(50)51)57-34-29(49)26(46)25(45)22(18-43)54-34;;/h16,20,22-32,34-35,43,45-49H,8-15,17-18H2,1-7H3,(H,50,51)(H,52,53);1H3;1H2/t20-,22+,23-,24-,25+,26-,27-,28-,29+,30-,31+,32+,34-,35-,38+,39-,40-,41+,42+;;/m0../s1
Standard InChI Key: CJHBZVGEWCEETI-URSZRVLFSA-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: 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: 808.96 | Molecular Weight (Monoisotopic): 808.4245 | AlogP: 2.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 249.97 | Molecular Species: ACID | HBA: 13 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.37 | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: -3.44 |
| Aromatic Rings: ┄ | Heavy Atoms: 57 | QED Weighted: 0.17 | Np Likeness Score: 2.80 |
| 1. Böttger S, Hofmann K, Melzig MF.. (2012) Saponins can perturb biologic membranes and reduce the surface tension of aqueous solutions: a correlation?, 20 (9): [PMID:22503361] [10.1016/j.bmc.2012.03.032] |
Source(1):