ID: ALA2287245
Chembl Id: CHEMBL2287245
Cas Number: 63434-48-0
PubChem CID: 11171720
Max Phase: Preclinical
Molecular Formula: C12H12O3
Molecular Weight: 204.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C=Cc2cc3c(cc2O1)OCO3
Standard InChI: InChI=1S/C12H12O3/c1-12(2)4-3-8-5-10-11(14-7-13-10)6-9(8)15-12/h3-6H,7H2,1-2H3
Standard InChI Key: KOSABCBYTYWFGL-UHFFFAOYSA-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: 204.22 | Molecular Weight (Monoisotopic): 204.0786 | AlogP: 2.60 | #Rotatable Bonds: 0 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.50 | CX LogD: 2.50 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: 2.14 |
| 1. Meepagala KM, Osbrink W, Burandt C, Lax A, Duke SO.. (2011) Natural-product-based chromenes as a novel class of potential termiticides., 67 (11): [PMID:21560225] [10.1002/ps.2196] |
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