ID: ALA4876325
Chembl Id: CHEMBL4876325
PubChem CID: 164628672
Max Phase: Preclinical
Molecular Formula: C15H14O5
Molecular Weight: 274.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@@H](CO)c1ccc(C(=O)O)c2ccc(C(=O)O)cc12
Standard InChI: InChI=1S/C15H14O5/c1-8(7-16)10-4-5-12(15(19)20)11-3-2-9(14(17)18)6-13(10)11/h2-6,8,16H,7H2,1H3,(H,17,18)(H,19,20)/t8-/m0/s1
Standard InChI Key: GXJWMFFAZZLMBS-QMMMGPOBSA-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: Unknown | 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: 274.27 | Molecular Weight (Monoisotopic): 274.0841 | AlogP: 2.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.83 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -4.30 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 0.58 |
| 1. Li X, Gao J, Li M, Cui H, Jiang W, Tu ZC, Yuan T.. (2021) Aromatic Cadinane Sesquiterpenoids from the Fruiting Bodies of Phellinus pini Block SARS-CoV-2 Spike-ACE2 Interaction., 84 (8.0): [PMID:34351742] [10.1021/acs.jnatprod.1c00426] |
Source(1):
