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ID: ALA2288228
Max Phase: Preclinical
Molecular Formula: C24H20O7
Molecular Weight: 420.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Oc3cc(O)cc(O)c3C2=O)cc(OC)c1OCc1ccccc1
Standard InChI: InChI=1S/C24H20O7/c1-28-20-9-15(8-19-23(27)22-17(26)11-16(25)12-18(22)31-19)10-21(29-2)24(20)30-13-14-6-4-3-5-7-14/h3-12,25-26H,13H2,1-2H3/b19-8-
Standard InChI Key: OASYTTDHOWGDJO-UWVJOHFNSA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
Echinochloa crus-galli 3685 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: 420.42 | Molecular Weight (Monoisotopic): 420.1209 | AlogP: 4.31 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 4.50 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: 0.39 |
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):