ID: ALA2074829
Max Phase: Preclinical
Molecular Formula: C21H20O10
Molecular Weight: 432.38
Molecule Type: Small molecule
Associated Items:
Synonyms (1): Liquirtigenin glucuronide
Synonyms from Alternative Forms(1):
Canonical SMILES: O=C1CC(c2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21
Standard InChI: InChI=1S/C21H20O10/c22-10-3-6-12-13(23)8-14(30-15(12)7-10)9-1-4-11(5-2-9)29-21-18(26)16(24)17(25)19(31-21)20(27)28/h1-7,14,16-19,21-22,24-26H,8H2,(H,27,28)/t14?,16-,17-,18+,19-,21+/m0/s1
Standard InChI Key: DEKKHCCVJAYSFH-ZURLMRQQSA-N
| 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: 432.38 | Molecular Weight (Monoisotopic): 432.1056 | AlogP: 0.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.98 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 0.54 | CX LogD: -3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: 1.70 |
| 1. Shimamura H, Suzuki H, Hanano M, Suzuki A, Tagaya O, Horie T, Sugiyama Y.. (1994) Multiple systems for the biliary excretion of organic anions in rats: liquiritigenin conjugates as model compounds., 271 (1): [PMID:7965737] |
Source(1):
