| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274211
Max Phase: Preclinical
Molecular Formula: C21H26O3
Molecular Weight: 326.44
Associated Items:
Representations
Canonical SMILES: C/C(=C\[C@@H](O)C/C(C)=C/CCc1ccoc1)C/C=C/c1ccoc1
Standard InChI: InChI=1S/C21H26O3/c1-17(5-3-7-19-9-11-23-15-19)13-21(22)14-18(2)6-4-8-20-10-12-24-16-20/h3,6-7,9-13,15-16,21-22H,4-5,8,14H2,1-2H3/b7-3+,17-13+,18-6+/t21-/m1/s1
Standard InChI Key: SIXUXMXDQFOIKA-DXHCCZSWSA-N
Associated Targets(non-human)
Aspergillus niger 16508 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Candida tropicalis 8381 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Fusarium oxysporum 3998 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 326.44 | Molecular Weight (Monoisotopic): 326.1882 | AlogP: 5.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.51 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: 2.18 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):