| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4160418
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC/C(C)=C/CC/C(C)=C/Cc1cc(O)c(C)cc1O
Standard InChI: InChI=1S/C20H28O4/c1-14(6-5-7-15(2)9-11-20(23)24-4)8-10-17-13-18(21)16(3)12-19(17)22/h7-8,12-13,21-22H,5-6,9-11H2,1-4H3/b14-8+,15-7+
Standard InChI Key: XONZEOKWFDBLFK-DRRSQLPWSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor gamma 15191 Activities
Associated Targets(non-human)
Peroxisome proliferator-activated receptor gamma 748 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Properties
| Molecular Weight: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 4.57 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.42 | Np Likeness Score: 1.71 |
References
| 1. Liu S, Su M, Song SJ, Hong J, Chung HY, Jung JH.. (2018) An Anti-Inflammatory PPAR-γ Agonist from the Jellyfish-Derived Fungus Penicillium chrysogenum J08NF-4., 81 (2): [PMID:29389121] [10.1021/acs.jnatprod.7b00846] |
Source
Source(1):