| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
AJUGATANSIN B1
ID: ALA2269694
Max Phase: Preclinical
Molecular Formula: C29H42O10
Molecular Weight: 550.65
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]1CC[C@H](O)[C@]21CO1)C1=CC(=O)OC1
Standard InChI: InChI=1S/C29H42O10/c1-7-16(2)26(34)39-21(20-11-25(33)35-13-20)12-27(6)17(3)10-24(38-19(5)31)28(14-36-18(4)30)22(27)8-9-23(32)29(28)15-37-29/h11,16-17,21-24,32H,7-10,12-15H2,1-6H3/t16-,17+,21-,22+,23-,24-,27-,28-,29+/m0/s1
Standard InChI Key: FDAGNZHAXHRETJ-JEDVORESSA-N
Associated Targets(non-human)
Athalia rosae ruficornis 105 Activities
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: 550.65 | Molecular Weight (Monoisotopic): 550.2778 | AlogP: 2.88 | #Rotatable Bonds: 9 |
| Polar Surface Area: 137.96 | Molecular Species: ACID | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.59 | CX Basic pKa: | CX LogP: 2.52 | CX LogD: 0.73 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: 3.19 |
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):