| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Ajugareptone
ID: ALA2269695
Max Phase: Preclinical
Molecular Formula: C29H40O11
Molecular Weight: 564.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1C(=O)C[C@H](O)[C@]21CO1)C1=CC(=O)OC1
Standard InChI: InChI=1S/C29H40O11/c1-7-15(2)26(35)40-21(19-9-24(34)36-12-19)11-27(6)16(3)8-23(39-18(5)31)28(13-37-17(4)30)25(27)20(32)10-22(33)29(28)14-38-29/h9,15-16,21-23,25,33H,7-8,10-14H2,1-6H3/t15-,16+,21-,22-,23-,25+,27-,28+,29+/m0/s1
Standard InChI Key: FBRDVUZJHINCDE-OKVAHJLYSA-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: 564.63 | Molecular Weight (Monoisotopic): 564.2571 | AlogP: 2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 155.03 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.29 | CX Basic pKa: | CX LogP: 1.75 | CX LogD: 1.70 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.25 | Np Likeness Score: 2.87 |
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):