| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3354991
Max Phase: Preclinical
Molecular Formula: C25H38O3
Molecular Weight: 386.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)OC2=C1C(=O)C(C)(C)C(=O)C2(C)C
Standard InChI: InChI=1S/C25H38O3/c1-14(2)11-15-13-25(10-9-16-12-17(25)22(16,3)4)28-20-18(15)19(26)23(5,6)21(27)24(20,7)8/h14-17H,9-13H2,1-8H3/t15-,16+,17-,25-/m1/s1
Standard InChI Key: KLOIQEXOEVJBFB-PDVBNWKYSA-N
Associated Targets(non-human)
Vero 26788 Activities
Colon 26 524 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Culex pipiens 191 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Musca domestica 713 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 386.58 | Molecular Weight (Monoisotopic): 386.2821 | AlogP: 5.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.34 | CX LogD: 6.34 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: 2.31 |
References
| 1. Nishiwaki H, Fujiwara S, Wukirsari T, Iwamoto H, Mori S, Nishi K, Sugahara T, Yamauchi S, Shuto Y.. (2015) Revised stereochemistry of ficifolidione and its biological activities against insects and cells., 78 (1): [PMID:25495518] [10.1021/np5006746] |
Source
Source(1):