| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
JASMOLACTONE B
ID: ALA530342
Max Phase: Preclinical
Molecular Formula: C26H28O11
Molecular Weight: 516.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C[C@@H]2C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O)[C@@H]2[C@H](OCCc2ccc(O)c(O)c2)CO1
Standard InChI: InChI=1S/C26H28O11/c27-18-3-1-14(9-20(18)29)5-7-34-22-13-36-23(31)11-16-17(12-37-26(33)24(16)22)25(32)35-8-6-15-2-4-19(28)21(30)10-15/h1-4,9-10,12,16,22,24,26-30,33H,5-8,11,13H2/t16-,22-,24+,26-/m1/s1
Standard InChI Key: GJLGUDQPCIWEPW-MATHTASDSA-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: 516.50 | Molecular Weight (Monoisotopic): 516.1632 | AlogP: 1.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 172.21 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.06 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 1.59 |
References
| 1. Shen YC, Chen CH.. (1989) Novel secoiridoid lactones from Jasminum multiflorum., 52 (5): [PMID:2607347] [10.1021/np50065a024] |
Source
Source(1):