| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204214
Max Phase: Preclinical
Molecular Formula: C11H12O5
Molecular Weight: 224.21
Associated Items:
Representations
Canonical SMILES: C/C=C/c1cc2c(c(=O)o1)O[C@H](O)C(C)O2
Standard InChI: InChI=1S/C11H12O5/c1-3-4-7-5-8-9(11(13)15-7)16-10(12)6(2)14-8/h3-6,10,12H,1-2H3/b4-3+/t6?,10-/m0/s1
Standard InChI Key: TVZYGIGCJWSLBP-LZGFZPCDSA-N
Associated Targets(non-human)
Fusarium verticillioides 912 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: 224.21 | Molecular Weight (Monoisotopic): 224.0685 | AlogP: 1.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.34 | CX Basic pKa: | CX LogP: 1.17 | CX LogD: 1.17 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 1.99 |
References
| 1. El-Elimat T, Raja HA, Figueroa M, Al Sharie AH, Bunch RL, Oberlies NH.. (2021) Freshwater Fungi as a Source of Chemical Diversity: A Review., 84 (3.0): [PMID:33662206] [10.1021/acs.jnatprod.0c01340] |
Source
Source(1):