| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA299534
Max Phase: Preclinical
Molecular Formula: C25H28O11
Molecular Weight: 504.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Bipinnatin-A
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
Standard InChI: InChI=1S/C25H28O11/c1-10-7-15-20-24(5,35-20)9-16-21-25(36-21,23(29)34-16)17(31-12(3)26)8-14(11(2)22(28)30-6)19(18(10)33-15)32-13(4)27/h7,14,16-17,19-21H,2,8-9H2,1,3-6H3/t14-,16-,17+,19-,20+,21-,24+,25-/m1/s1
Standard InChI Key: SETTUTVEWZFWRZ-FEXMGBQDSA-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: 504.49 | Molecular Weight (Monoisotopic): 504.1632 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 143.40 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.54 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 36 | QED Weighted: 0.26 | Np Likeness Score: 2.86 |
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):