ID: ALA232615
Chembl Id: CHEMBL232615
PubChem CID: 44431346
Max Phase: Preclinical
Molecular Formula: C11H12O3
Molecular Weight: 192.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@]1(CO)C=Cc2cc(O)ccc2O1
Standard InChI: InChI=1S/C11H12O3/c1-11(7-12)5-4-8-6-9(13)2-3-10(8)14-11/h2-6,12-13H,7H2,1H3/t11-/m0/s1
Standard InChI Key: LTKJWSBGTNWRNP-NSHDSACASA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 192.21 | Molecular Weight (Monoisotopic): 192.0786 | AlogP: 1.55 | #Rotatable Bonds: 1 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.83 | CX Basic pKa: ┄ | CX LogP: 1.52 | CX LogD: 1.52 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.71 | Np Likeness Score: 2.91 |
| 1. Gebhardt P, Dornberger K, Gollmick FA, Gräfe U, Härtl A, Görls H, Schlegel B, Hertweck C.. (2007) Quercinol, an anti-inflammatory chromene from the wood-rotting fungus Daedalea quercina (Oak Mazegill)., 17 (9): [PMID:17346963] [10.1016/j.bmcl.2007.02.008] |
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