| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3797783
Max Phase: Preclinical
Molecular Formula: C20H28O5
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC[C@H]1OC(=O)c2c(O)c(CC=C(C)C)cc(O)c2[C@H]1OC
Standard InChI: InChI=1S/C20H28O5/c1-5-6-7-8-15-19(24-4)16-14(21)11-13(10-9-12(2)3)18(22)17(16)20(23)25-15/h9,11,15,19,21-22H,5-8,10H2,1-4H3/t15-,19+/m1/s1
Standard InChI Key: SOCRUGYUGDSRET-BEFAXECRSA-N
Associated Targets(non-human)
Amphibalanus amphitrite 109 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: 348.44 | Molecular Weight (Monoisotopic): 348.1937 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.56 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.33 | Np Likeness Score: 2.42 |
References
| 1. Saeed A.. (2016) Isocoumarins, miraculous natural products blessed with diverse pharmacological activities., 116 [PMID:27155563] [10.1016/j.ejmech.2016.03.025] |
Source
Source(1):