ID: ALA2271140
Max Phase: Preclinical
Molecular Formula: C15H16O4
Molecular Weight: 260.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@H]1Cc2c(ccc(C(C)=O)c2OC(C)=O)O1
Standard InChI: InChI=1S/C15H16O4/c1-8(2)14-7-12-13(19-14)6-5-11(9(3)16)15(12)18-10(4)17/h5-6,14H,1,7H2,2-4H3/t14-/m1/s1
Standard InChI Key: PBIJNGYJRVKXNV-CQSZACIVSA-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: 260.29 | Molecular Weight (Monoisotopic): 260.1049 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.05 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.36 | Np Likeness Score: 1.33 |
| 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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