ID: ALA2287147
Max Phase: Preclinical
Molecular Formula: C14H16O6
Molecular Weight: 280.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C(=Cc1ccc(OC)c(OC)c1)C(=O)OC
Standard InChI: InChI=1S/C14H16O6/c1-17-11-6-5-9(8-12(11)18-2)7-10(13(15)19-3)14(16)20-4/h5-8H,1-4H3
Standard InChI Key: ZGMOERDBDSTKFT-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 280.28 | Molecular Weight (Monoisotopic): 280.0947 | AlogP: 1.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 71.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.35 | Np Likeness Score: 0.14 |
| 1. UENO T, MIYAGAWA H, TSURUSHIMA T, INOUE M. (1997) Spore Germination Self-Inhibitors from Plant Pathogenic Fungi, 22 (4): [10.1584/jpestics.22.342] |
Source(1):
