| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ATHALIADIOL
ID: ALA2269692
Max Phase: Preclinical
Molecular Formula: C24H34O9
Molecular Weight: 466.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@@H](O)[C@H](O)[C@]21CO1
Standard InChI: InChI=1S/C24H34O9/c1-12-7-19(32-14(3)26)23(10-30-13(2)25)17(9-16(27)20(28)24(23)11-31-24)22(12,4)18-8-15-5-6-29-21(15)33-18/h5-6,12,15-21,27-28H,7-11H2,1-4H3/t12-,15-,16-,17-,18+,19+,20+,21+,22+,23+,24-/m1/s1
Standard InChI Key: SHQCNRYQSXDOBA-HXFLOGBXSA-N
Associated Targets(non-human)
Athalia rosae ruficornis 105 Activities
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 |
|---|
Properties
| Molecular Weight: 466.53 | Molecular Weight (Monoisotopic): 466.2203 | AlogP: 1.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.05 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.94 | CX Basic pKa: | CX LogP: 0.12 | CX LogD: 0.12 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.47 | Np Likeness Score: 3.46 |
References
| 1. Nishida R, Kawai K, Amano T, Kuwahara Y. (2004) Pharmacophagous feeding stimulant activity of neo-clerodane diterpenoids for the turnip sawfly, Athalia rosae ruficornis, 32 (1): [10.1016/S0305-1978(03)00160-1] |
Source
Source(1):