| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2286142
Max Phase: Preclinical
Molecular Formula: C22H26O2
Molecular Weight: 322.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(C(C)C)cc2)c1
Standard InChI: InChI=1S/C22H26O2/c1-15(2)19-10-7-18(8-11-19)9-13-22(23)24-21-14-17(5)6-12-20(21)16(3)4/h6-16H,1-5H3/b13-9+
Standard InChI Key: DNITXMNLCIMUKF-UKTHLTGXSA-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 |
|---|
Pythium 470 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: 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: 322.45 | Molecular Weight (Monoisotopic): 322.1933 | AlogP: 5.86 | #Rotatable Bonds: 5 |
| 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: 7.18 | CX LogD: 7.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.39 | Np Likeness Score: -0.16 |
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):