| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4645665
Max Phase: Preclinical
Molecular Formula: C20H20O4
Molecular Weight: 324.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]12COc3cc(CCc4ccccc4)c(C(=O)O)c(O)c3[C@H]1C2
Standard InChI: InChI=1S/C20H20O4/c1-20-10-14(20)17-15(24-11-20)9-13(16(18(17)21)19(22)23)8-7-12-5-3-2-4-6-12/h2-6,9,14,21H,7-8,10-11H2,1H3,(H,22,23)/t14-,20+/m1/s1
Standard InChI Key: MYGXJARNWKGOQK-VLIAUNLRSA-N
Associated Targets(Human)
Cyclooxygenase 1258 Activities
Associated Targets(non-human)
RAW264.7 28094 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: Unknown | 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: 324.38 | Molecular Weight (Monoisotopic): 324.1362 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.91 | CX Basic pKa: | CX LogP: 4.96 | CX LogD: 1.48 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: 1.48 |
References
| 1. Asakawa Y, Nagashima F, Ludwiczuk A.. (2020) Distribution of Bibenzyls, Prenyl Bibenzyls, Bis-bibenzyls, and Terpenoids in the Liverwort Genus Radula., 83 (3): [PMID:32142276] [10.1021/acs.jnatprod.9b01132] |
| 2. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):