ID: ALA4090997
Chembl Id: CHEMBL4090997
PubChem CID: 5494450
Max Phase: Preclinical
Molecular Formula: C29H26O18
Molecular Weight: 662.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@]1(O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1
Standard InChI: InChI=1S/C29H26O18/c1-44-28(42)29(43)8-19(45-25(39)10-2-13(30)21(36)14(31)3-10)24(47-27(41)12-6-17(34)23(38)18(35)7-12)20(9-29)46-26(40)11-4-15(32)22(37)16(33)5-11/h2-7,19-20,24,30-38,43H,8-9H2,1H3/t19-,20-,24-,29+/m1/s1
Standard InChI Key: AMPWJGZELUTIOV-KSJUVHMPSA-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: 662.51 | Molecular Weight (Monoisotopic): 662.1119 | AlogP: 0.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 307.50 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.78 | CX Basic pKa: | CX LogP: 2.20 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: 0.96 |
| 1. Abd El-Salam M, Bastos JK, Han JJ, Previdi D, Coelho EB, Donate PM, Romero MF, Lieske J.. (2018) The Synthesized Plant Metabolite 3,4,5-Tri-O-Galloylquinic Acid Methyl Ester Inhibits Calcium Oxalate Crystal Growth in a Drosophila Model, Downregulates Renal Cell Surface Annexin A1 Expression, and Decreases Crystal Adhesion to Cells., 61 (4): [PMID:29406740] [10.1021/acs.jmedchem.7b01566] |
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