ID: ALA2229462
Chembl Id: CHEMBL2229462
PubChem CID: 46918552
Max Phase: Preclinical
Molecular Formula: C12H14O2
Molecular Weight: 190.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C=Cc2c(CO)cccc2O1
Standard InChI: InChI=1S/C12H14O2/c1-12(2)7-6-10-9(8-13)4-3-5-11(10)14-12/h3-7,13H,8H2,1-2H3
Standard InChI Key: WQWOQDOPTSBQAF-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 190.24 | Molecular Weight (Monoisotopic): 190.0994 | AlogP: 2.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: 2.01 |
| 1. Meepagala KM, Schrader KK, Burandt CL, Wedge DE, Duke SO.. (2010) New class of algicidal compounds and fungicidal activities derived from a chromene amide of Amyris texana., 58 (17): [PMID:20695429] [10.1021/jf101626g] |
| 2. 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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