| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JASMOLACTONE A
ID: ALA482595
Max Phase: Preclinical
Molecular Formula: C19H22O9
Molecular Weight: 394.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1=CO[C@@H](O)[C@H]2[C@@H]1CC(=O)OC[C@H]2OCCc1ccc(O)c(O)c1
Standard InChI: InChI=1S/C19H22O9/c1-25-18(23)12-8-28-19(24)17-11(12)7-16(22)27-9-15(17)26-5-4-10-2-3-13(20)14(21)6-10/h2-3,6,8,11,15,17,19-21,24H,4-5,7,9H2,1H3/t11-,15-,17+,19-/m1/s1
Standard InChI Key: NPXNCEUATMBJHB-XIANHYIHSA-N
Associated Targets(non-human)
Heart 306 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: 394.38 | Molecular Weight (Monoisotopic): 394.1264 | AlogP: 0.61 | #Rotatable Bonds: 5 |
| Polar Surface Area: 131.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.45 | CX Basic pKa: | CX LogP: 1.01 | CX LogD: 1.00 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.49 | Np Likeness Score: 2.14 |
References
| 1. Shen YC, Chen CH.. (1989) Novel secoiridoid lactones from Jasminum multiflorum., 52 (5): [PMID:2607347] [10.1021/np50065a024] |
Source
Source(1):