| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205213
Max Phase: Preclinical
Molecular Formula: C18H16O6
Molecular Weight: 328.32
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCc2cc(=O)c3c(O)c(O)ccc3o2)cc1O
Standard InChI: InChI=1S/C18H16O6/c1-23-15-6-3-10(8-13(15)20)2-4-11-9-14(21)17-16(24-11)7-5-12(19)18(17)22/h3,5-9,19-20,22H,2,4H2,1H3
Standard InChI Key: LVCBDUCYLQAXHH-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 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: 328.32 | Molecular Weight (Monoisotopic): 328.0947 | AlogP: 2.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.61 | CX Basic pKa: | CX LogP: 3.55 | CX LogD: 3.35 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: 1.23 |
References
| 1. Fan M, Yang W, He M, Li Y, Peng Z, Wang G.. (2022) Occurrence, synthesis and biological activity of 2-(2-phenyethyl)chromones., 237 [PMID:35472851] [10.1016/j.ejmech.2022.114397] |
Source
Source(1):