| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA48893
Max Phase: Preclinical
Molecular Formula: C22H26O8
Molecular Weight: 418.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Bipinnatolide-B
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C)[C@H]1CC2O[C@@](O)(/C(C)=C\C(=O)/C=C(/C)C[C@H]3OC(=O)[C@@]24O[C@H]34)[C@@H]1OC(C)=O
Standard InChI: InChI=1S/C22H26O8/c1-10(2)15-9-17-21-19(30-21)16(28-20(21)25)7-11(3)6-14(24)8-12(4)22(26,29-17)18(15)27-13(5)23/h6,8,15-19,26H,1,7,9H2,2-5H3/b11-6-,12-8-/t15-,16-,17?,18-,19-,21-,22+/m1/s1
Standard InChI Key: HMJCTYOUGGYKMA-SVRAUSSSSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 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: 418.44 | Molecular Weight (Monoisotopic): 418.1628 | AlogP: 1.52 | #Rotatable Bonds: 2 |
| Polar Surface Area: 111.66 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.50 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: 2.89 |
References
| 1. Abramson SN, Trischman JA, Tapiolas DM, Harold EE, Fenical W, Taylor P.. (1991) Structure/activity and molecular modeling studies of the lophotoxin family of irreversible nicotinic receptor antagonists., 34 (6): [PMID:1676426] [10.1021/jm00110a007] |
Source
Source(1):