| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Sorgoleone-360
ID: ALA2269077
Max Phase: Preclinical
Molecular Formula: C22H32O4
Molecular Weight: 360.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC/C=C\C/C=C\CCCCCCCC1=C(O)C(=O)C=C(OC)C1=O
Standard InChI: InChI=1S/C22H32O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h5-6,8-9,17,24H,3-4,7,10-16H2,1-2H3/b6-5-,9-8-
Standard InChI Key: XBZLKENMOXIMDN-AFJQJTPPSA-N
Associated Targets(non-human)
Photosystem Q(B) protein 185 Activities
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: 360.49 | Molecular Weight (Monoisotopic): 360.2301 | AlogP: 5.51 | #Rotatable Bonds: 13 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.72 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 4.32 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.27 | Np Likeness Score: 2.10 |
References
| 1. Kagan IA, Rimando AM, Dayan FE.. (2003) Chromatographic separation and in vitro activity of sorgoleone congeners from the roots of sorghum bicolor., 51 (26): [PMID:14664512] [10.1021/jf034789j] |
Source
Source(1):