| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284181
Max Phase: Preclinical
Molecular Formula: C15H12O6
Molecular Weight: 288.25
Associated Items:
Representations
Canonical SMILES: COc1cc2c(=O)c3c(O)cccc3oc2c(O)c1OC
Standard InChI: InChI=1S/C15H12O6/c1-19-10-6-7-12(17)11-8(16)4-3-5-9(11)21-14(7)13(18)15(10)20-2/h3-6,16,18H,1-2H3
Standard InChI Key: HJFHTGGYJGLTDE-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus cereus 7522 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 288.25 | Molecular Weight (Monoisotopic): 288.0634 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 89.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.15 | CX Basic pKa: | CX LogP: 2.69 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.70 | Np Likeness Score: 1.37 |
References
| 1. Liu X, Shen J, Zhu K.. (2022) Antibacterial activities of plant-derived xanthones., 13 (2.0): [PMID:35308024] [10.1039/d1md00351h] |
Source
Source(1):