| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA298966
Max Phase: Preclinical
Molecular Formula: C25H28O10
Molecular Weight: 488.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Bipinnatin-I
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
Standard InChI: InChI=1S/C25H28O10/c1-11-7-19-22-25(5,35-22)10-15-8-17(24(29)33-15)18(31-13(3)26)9-16(12(2)23(28)30-6)21(20(11)34-19)32-14(4)27/h7-8,15-16,18,21-22H,2,9-10H2,1,3-6H3/t15-,16+,18-,21+,22-,25-/m0/s1
Standard InChI Key: DORQEQXBYZYXMV-PNCPNADGSA-N
Associated Targets(non-human)
Acetylcholine receptor 120 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: 488.49 | Molecular Weight (Monoisotopic): 488.1682 | AlogP: 2.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.87 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: | CX LogP: 2.13 | CX LogD: 2.13 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: 2.77 |
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):