ID: ALA1099229
Chembl Id: CHEMBL1099229
PubChem CID: 46886696
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Molecule Type: Small molecule
Associated Items:
Synonyms: Eryvarin R | Eryvarin R|CHEMBL1099229
Canonical SMILES: COc1cc(C2(C=O)COc3cc(O)ccc32)c(OC)cc1O
Standard InChI: InChI=1S/C17H16O6/c1-21-14-7-13(20)16(22-2)6-12(14)17(8-18)9-23-15-5-10(19)3-4-11(15)17/h3-8,19-20H,9H2,1-2H3
Standard InChI Key: DQJNNMOUPBWQJQ-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: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 1.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.29 | CX Basic pKa: ┄ | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: 1.82 |
| 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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