ID: ALA3334717
Chembl Id: CHEMBL3334717
PubChem CID: 118713994
Max Phase: Preclinical
Molecular Formula: C19H26O5
Molecular Weight: 334.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CCCCCCCC(=O)C2
Standard InChI: InChI=1S/C19H26O5/c1-13-8-6-4-3-5-7-9-15(20)10-14-11-16(21)12-17(23-2)18(14)19(22)24-13/h11-13,21H,3-10H2,1-2H3/t13-/m0/s1
Standard InChI Key: OWHJIFBGXNKCCV-ZDUSSCGKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 334.41 | Molecular Weight (Monoisotopic): 334.1780 | AlogP: 3.80 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: 4.15 | CX LogD: 4.11 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 1.55 |
| 1. El-Elimat T, Raja HA, Day CS, Chen WL, Swanson SM, Oberlies NH.. (2014) Greensporones: resorcylic acid lactones from an aquatic Halenospora sp., 77 (9): [PMID:25093280] [10.1021/np500497r] |
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