| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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SIMMONDSIN
ID: ALA2268556
Max Phase: Preclinical
Molecular Formula: C16H25NO9
Molecular Weight: 375.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1[C@@H](OC)C[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)/C(=C\C#N)[C@@H]1O
Standard InChI: InChI=1S/C16H25NO9/c1-23-9-5-8(7(3-4-17)11(19)15(9)24-2)25-16-14(22)13(21)12(20)10(6-18)26-16/h3,8-16,18-22H,5-6H2,1-2H3/b7-3+/t8-,9+,10+,11+,12+,13-,14+,15+,16+/m1/s1
Standard InChI Key: KURSRHBVYUACKS-JICLZLQHSA-N
Associated Targets(non-human)
Fusarium oxysporum 3998 Activities
Botrytis fabae 182 Activities
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Globisporangium debaryanum 107 Activities
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Rhizoctonia solani 2251 Activities
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Spodoptera littoralis 798 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: 375.37 | Molecular Weight (Monoisotopic): 375.1529 | AlogP: -2.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 161.86 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: -2.91 | CX LogD: -2.91 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.32 | Np Likeness Score: 2.44 |
References
| 1. Abbassy MA, Abdelgaleil SAM, Belal ASH, Abdel Rasoula MAA.. (2007) Insecticidal, antifeedant and antifungal activities of two glucosides isolated from the seeds of Simmondsia chinensis, 26 (3): [10.1016/j.indcrop.2007.04.005] |
Source
Source(1):