| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2288396
Max Phase: Preclinical
Molecular Formula: C38H28O9
Molecular Weight: 628.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4)cc(OC(=O)c4ccccc4)c3C2=O)cc(OC)c1OCc1ccccc1
Standard InChI: InChI=1S/C38H28O9/c1-42-32-19-25(20-33(43-2)36(32)44-23-24-12-6-3-7-13-24)18-31-35(39)34-29(46-31)21-28(45-37(40)26-14-8-4-9-15-26)22-30(34)47-38(41)27-16-10-5-11-17-27/h3-22H,23H2,1-2H3/b31-18-
Standard InChI Key: NKDGRJNFZYRGMH-MNBJERMJSA-N
Associated Targets(non-human)
Brassica rapa subsp. oleifera 1696 Activities
Echinochloa crus-galli 3685 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 628.63 | Molecular Weight (Monoisotopic): 628.1733 | AlogP: 7.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 106.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.78 | CX LogD: 7.78 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.09 | Np Likeness Score: 0.00 |
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):