ID: ALA1095262
Chembl Id: CHEMBL1095262
Cas Number: 158020-56-5
PubChem CID: 5492092
Max Phase: Preclinical
Molecular Formula: C25H24O5
Molecular Weight: 404.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)c(CC=C(C)C)c3oc21
Standard InChI: InChI=1S/C25H24O5/c1-13(2)5-7-15-11-18-21(12-20(15)27)29-25(28)22-17-9-10-19(26)16(8-6-14(3)4)23(17)30-24(18)22/h5-6,9-12,26-27H,7-8H2,1-4H3
Standard InChI Key: VKQDWKDFIFTOSW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 404.46 | Molecular Weight (Monoisotopic): 404.1624 | AlogP: 6.12 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.91 | CX Basic pKa: ┄ | CX LogP: 5.85 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: 1.66 |
| 1. Nguyen PH, Nguyen TN, Dao TT, Kang HW, Ndinteh DT, Mbafor JT, Oh WK.. (2010) AMP-activated protein kinase (AMPK) activation by benzofurans and coumestans isolated from Erythrina abyssinica., 73 (4): [PMID:20337486] [10.1021/np900745g] |
Source(1):
