| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3594190
Max Phase: Preclinical
Molecular Formula: C12H16O4
Molecular Weight: 224.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1C[C@@H]2OC(=O)[C@H](C)[C@H]2CC=C1C(=O)O
Standard InChI: InChI=1S/C12H16O4/c1-6-5-10-9(7(2)12(15)16-10)4-3-8(6)11(13)14/h3,6-7,9-10H,4-5H2,1-2H3,(H,13,14)/t6-,7+,9+,10-/m0/s1
Standard InChI Key: APKHNFGELYOESS-WDQPUEAGSA-N
Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
Molecule Features
| Natural Product: Yes | 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: 224.26 | Molecular Weight (Monoisotopic): 224.1049 | AlogP: 1.60 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.26 | CX Basic pKa: | CX LogP: 1.78 | CX LogD: -1.21 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.69 | Np Likeness Score: 2.38 |
References
| 1. Shi YS, Liu YB, Ma SG, Li Y, Qu J, Li L, Yuan SP, Hou Q, Li YH, Jiang JD, Yu SS.. (2015) Bioactive Sesquiterpenes and Lignans from the Fruits of Xanthium sibiricum., 78 (7): [PMID:26110443] [10.1021/np500951s] |
Source
Source(1):