ID: ALA4859863
Chembl Id: CHEMBL4859863
PubChem CID: 164610981
Max Phase: Preclinical
Molecular Formula: C15H16O4
Molecular Weight: 260.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)(O)c1ccc(CO)c2ccc(C(=O)O)cc12
Standard InChI: InChI=1S/C15H16O4/c1-15(2,19)13-6-4-10(8-16)11-5-3-9(14(17)18)7-12(11)13/h3-7,16,19H,8H2,1-2H3,(H,17,18)
Standard InChI Key: GEUCNJGRZMGMGN-UHFFFAOYSA-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: 260.29 | Molecular Weight (Monoisotopic): 260.1049 | AlogP: 2.26 | #Rotatable Bonds: 3 |
| Polar Surface Area: 77.76 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.98 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: -1.39 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | 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] |
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