ID: ALA2271141
Chembl Id: CHEMBL2271141
PubChem CID: 76326917
Max Phase: Preclinical
Molecular Formula: C13H14O4
Molecular Weight: 234.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc2c(c1O)C[C@H](C1(C)CO1)O2
Standard InChI: InChI=1S/C13H14O4/c1-7(14)8-3-4-10-9(12(8)15)5-11(17-10)13(2)6-16-13/h3-4,11,15H,5-6H2,1-2H3/t11-,13?/m1/s1
Standard InChI Key: UAVACTVIORNYBH-JTDNENJMSA-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: 234.25 | Molecular Weight (Monoisotopic): 234.0892 | AlogP: 1.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.26 | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.62 | Np Likeness Score: 2.25 |
| 1. Céspedes CL, Uchoa A, Salazar JR, Perich F, Pardo F.. (2002) Plant growth inhibitory activity of p-hydroxyacetophenones and tremetones from Chilean endemic Baccharis species and some analogous: a comparative study., 50 (8): [PMID:11929285] [10.1021/jf011108g] |
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