| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271640
Max Phase: Preclinical
Molecular Formula: C21H40O7
Molecular Weight: 404.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCC(O)C(O)/C=C/C(O)CCCCCCC(=O)OCC(O)CO
Standard InChI: InChI=1S/C21H40O7/c1-2-3-4-8-11-19(25)20(26)14-13-17(23)10-7-5-6-9-12-21(27)28-16-18(24)15-22/h13-14,17-20,22-26H,2-12,15-16H2,1H3/b14-13+
Standard InChI Key: CCCZMBNHXALALI-BUHFOSPRSA-N
Associated Targets(non-human)
Phytophthora capsici 336 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: 404.54 | Molecular Weight (Monoisotopic): 404.2774 | AlogP: 1.83 | #Rotatable Bonds: 18 |
| Polar Surface Area: 127.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: | CX LogP: 2.07 | CX LogD: 2.07 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.13 | Np Likeness Score: 1.67 |
References
| 1. Sang S, Lao A, Wang Y, Chin CK, Rosen RT, Ho CT.. (2002) Antifungal constituents from the seeds of Allium fistulosum L., 50 (22): [PMID:12381110] [10.1021/jf025651o] |
Source
Source(1):