ID: ALA1094628
Chembl Id: CHEMBL1094628
PubChem CID: 10024310
Max Phase: Preclinical
Molecular Formula: C25H26O5
Molecular Weight: 406.48
Molecule Type: Small molecule
Associated Items:
Synonyms: Eryvarin Q | Eryvarin Q|CHEMBL1094628
Canonical SMILES: CC(C)=CCc1cc(-c2oc3c(CC=C(C)C)c(O)ccc3c2C=O)c(O)cc1O
Standard InChI: InChI=1S/C25H26O5/c1-14(2)5-7-16-11-19(23(29)12-22(16)28)25-20(13-26)17-9-10-21(27)18(24(17)30-25)8-6-15(3)4/h5-6,9-13,27-29H,7-8H2,1-4H3
Standard InChI Key: GBTONDTVKHYEIR-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: 406.48 | Molecular Weight (Monoisotopic): 406.1780 | AlogP: 6.05 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.68 | CX Basic pKa: ┄ | CX LogP: 5.96 | CX LogD: 5.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: 1.78 |
| 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] |
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