| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2208191
Max Phase: Preclinical
Molecular Formula: C17H14O5
Molecular Weight: 298.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)cc2c(c1OC)C(=O)c1ccc(C)cc1C2=O
Standard InChI: InChI=1S/C17H14O5/c1-8-4-5-9-10(6-8)14(19)11-7-12(18)16(21-2)17(22-3)13(11)15(9)20/h4-7,18H,1-3H3
Standard InChI Key: SDORPFNPHNOSFS-UHFFFAOYSA-N
Associated Targets(Human)
PC-6 212 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Properties
| Molecular Weight: 298.29 | Molecular Weight (Monoisotopic): 298.0841 | AlogP: 2.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 2.81 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: 1.11 |
References
| 1. Zhang ML, Irwin D, Li XN, Sauriol F, Shi XW, Wang YF, Huo CH, Li LG, Gu YC, Shi QW.. (2012) PPARγ agonist from Chromolaena odorata., 75 (12): [PMID:23186307] [10.1021/np300386d] |
Source
Source(1):