ID: ALA3765299
Max Phase: Preclinical
Molecular Formula: C19H18O3
Molecular Weight: 294.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCc1ccc(O)c(-c2cc(CC=C)cc(C=O)c2O)c1
Standard InChI: InChI=1S/C19H18O3/c1-3-5-13-7-8-18(21)16(10-13)17-11-14(6-4-2)9-15(12-20)19(17)22/h3-4,7-12,21-22H,1-2,5-6H2
Standard InChI Key: JCJFJPMFRXXYMO-UHFFFAOYSA-N
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 |
|---|
Properties
| Molecular Weight: 294.35 | Molecular Weight (Monoisotopic): 294.1256 | AlogP: 4.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.87 | CX Basic pKa: | CX LogP: 5.57 | CX LogD: 5.45 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.62 | Np Likeness Score: 1.03 |
References
| 1. Shih HC, Kuo PC, Wu SJ, Hwang TL, Hung HY, Shen DY, Shieh PC, Liao YR, Lee EJ, Gu Q, Lee KH, Wu TS.. (2016) Anti-inflammatory neolignans from the roots of Magnolia officinalis., 24 (7): [PMID:26928286] [10.1016/j.bmc.2016.01.049] |
Source
Source(1):