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ID: ALA181316
Max Phase: Preclinical
Molecular Formula: C18H14O6
Molecular Weight: 326.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(OC(C)=O)cc2oc(-c3ccccc3)cc(=O)c2c1O
Standard InChI: InChI=1S/C18H14O6/c1-10(19)23-15-9-14-16(17(21)18(15)22-2)12(20)8-13(24-14)11-6-4-3-5-7-11/h3-9,21H,1-2H3
Standard InChI Key: JOBXQUQTWHMPER-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus subtilis 32866 Activities
Bacillus sp. 164 Activities
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Staphylococcus aureus 210822 Activities
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Klebsiella aerogenes 4963 Activities
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Avian myoblastosis virus polyprotein II 68 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 326.30 | Molecular Weight (Monoisotopic): 326.0790 | AlogP: 3.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.50 | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.51 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.59 | Np Likeness Score: 1.21 |
References
| 1. Suresh Babu K, Hari Babu T, Srinivas PV, Sastry BS, Hara Kishore K, Murty US, Madhusudana Rao J.. (2005) Synthesis and in vitro study of novel 7-O-acyl derivatives of Oroxylin A as antibacterial agents., 15 (17): [PMID:16046127] [10.1016/j.bmcl.2005.05.045] |
| 2. Phosrithong N, Samee W, Ungwitayatorn J. (2012) 3D-QSAR studies of natural flavonoid compounds as reverse transcriptase inhibitors, 21 (5): [10.1007/s00044-011-9570-z] |
Source
Source(1):