| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SCANDINONE
ID: ALA2227760
Max Phase: Preclinical
Molecular Formula: C26H26O5
Molecular Weight: 418.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(CC=C(C)C)c2c(c3occ(-c4ccc(O)cc4)c(=O)c13)C=CC(C)(C)O2
Standard InChI: InChI=1S/C26H26O5/c1-15(2)6-11-18-23-19(12-13-26(3,4)31-23)25-21(24(18)29-5)22(28)20(14-30-25)16-7-9-17(27)10-8-16/h6-10,12-14,27H,11H2,1-5H3
Standard InChI Key: OUZCFMSJGDEXRT-UHFFFAOYSA-N
Associated Targets(non-human)
Tribolium castaneum 596 Activities
Rhyzopertha dominica 74 Activities
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Sitophilus oryzae 115 Activities
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Callosobruchus chinensis 111 Activities
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Achaea janata 373 Activities
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Molecule Features
| 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 |
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: 418.49 | Molecular Weight (Monoisotopic): 418.1780 | AlogP: 5.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.96 | CX Basic pKa: | CX LogP: 5.51 | CX LogD: 5.49 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 2.45 |
References
| 1. Hymavathi A, Devanand P, Suresh Babu K, Sreelatha T, Pathipati UR, Madhusudana Rao J.. (2011) Vapor-phase toxicity of Derris scandens Benth.-derived constituents against four stored-product pests., 59 (5): [PMID:21314138] [10.1021/jf104411h] |
| 2. Sreelatha T, Hymavathi A, Rama Subba Rao V, Devanand P, Usha Rani P, Madhusudana Rao J, Suresh Babu K.. (2010) A new benzil derivative from Derris scandens: Structure-insecticidal activity study., 20 (2): [PMID:19969457] [10.1016/j.bmcl.2009.11.103] |
Source
Source(1):