ID: ALA3334723
Chembl Id: CHEMBL3334723
PubChem CID: 118714000
Max Phase: Preclinical
Molecular Formula: C19H24O6
Molecular Weight: 348.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)cc2c1C(=O)O[C@@H](C)CC[C@H]1CC[C@H](CC(=O)C2)O1
Standard InChI: InChI=1S/C19H24O6/c1-11-3-4-15-5-6-16(25-15)9-13(20)7-12-8-14(21)10-17(23-2)18(12)19(22)24-11/h8,10-11,15-16,21H,3-7,9H2,1-2H3/t11-,15-,16+/m0/s1
Standard InChI Key: AAIPZLYIUASOAH-KNXALSJPSA-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: 348.40 | Molecular Weight (Monoisotopic): 348.1573 | AlogP: 2.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: 2.69 | CX LogD: 2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 2.06 |
| 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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