| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5195820
Max Phase: Preclinical
Molecular Formula: C15H12O5
Molecular Weight: 272.26
Associated Items:
Representations
Canonical SMILES: Cc1oc2cc3cc(O)cc(O)c3c(O)c2c(=O)c1C
Standard InChI: InChI=1S/C15H12O5/c1-6-7(2)20-11-4-8-3-9(16)5-10(17)12(8)15(19)13(11)14(6)18/h3-5,16-17,19H,1-2H3
Standard InChI Key: QBNHNGMZEDMNAB-UHFFFAOYSA-N
Associated Targets(non-human)
Rhizoctonia solani 2251 Activities
Molecule Features
| Natural Product: No | 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: 272.26 | Molecular Weight (Monoisotopic): 272.0685 | AlogP: 2.68 | #Rotatable Bonds: 0 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.81 | CX Basic pKa: | CX LogP: 3.00 | CX LogD: 2.30 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: 1.71 |
References
| 1. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):