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ID: ALA2288401
Max Phase: Preclinical
Molecular Formula: C26H24O6
Molecular Weight: 432.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Oc3cc(OC)c(C)c(OC)c3C2=O)ccc1OCc1ccccc1
Standard InChI: InChI=1S/C26H24O6/c1-16-20(28-2)14-22-24(26(16)30-4)25(27)23(32-22)13-18-10-11-19(21(12-18)29-3)31-15-17-8-6-5-7-9-17/h5-14H,15H2,1-4H3/b23-13-
Standard InChI Key: DXPHYFWTFXCQPM-QRVIBDJDSA-N
Associated Targets(non-human)
Paraixeris denticulata 40 Activities
Digitaria sanguinalis 1594 Activities
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Echinochloa crus-galli 3685 Activities
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Brassica rapa subsp. oleifera 1696 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 432.47 | Molecular Weight (Monoisotopic): 432.1573 | AlogP: 5.22 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 4.81 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: 0.13 |
References
| 1. Zhang M, Xu XH, Cui Y, Xie LG, Kong CH.. (2012) Synthesis and herbicidal potential of substituted aurones., 68 (11): [PMID:22718431] [10.1002/ps.3339] |
Source
Source(1):