| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2285933
Max Phase: Preclinical
Molecular Formula: C22H30O2
Molecular Weight: 326.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)=CCC/C(C)=C/COC(=O)/C=C/c1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C22H30O2/c1-17(2)7-6-8-19(5)15-16-24-22(23)14-11-20-9-12-21(13-10-20)18(3)4/h7,9-15,18H,6,8,16H2,1-5H3/b14-11+,19-15+
Standard InChI Key: GRULVDXTVVPDQQ-YHJGWEFDSA-N
Associated Targets(non-human)
Brassica rapa subsp. chinensis 182 Activities
Athelia rolfsii 768 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Pythium 470 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 326.48 | Molecular Weight (Monoisotopic): 326.2246 | AlogP: 6.06 | #Rotatable Bonds: 8 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.78 | CX LogD: 6.78 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.33 | Np Likeness Score: 1.26 |
References
| 1. ZHU J, ZHU H, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Fungitoxic and Phytotoxic Activities of Cinnamic Acid Esters and Amides, 25 (3): [10.1584/jpestics.25.263] |
Source
Source(1):