ID: ALA1096947
Chembl Id: CHEMBL1096947
PubChem CID: 46210587
Max Phase: Preclinical
Molecular Formula: C16H16O5
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Synonyms: Erythribyssin H | ERYTHRIBYSSIN H|CHEMBL1096947
Canonical SMILES: COc1cc([C@@H]2COc3cc(O)ccc32)c(OC)cc1O
Standard InChI: InChI=1S/C16H16O5/c1-19-14-7-13(18)16(20-2)6-11(14)12-8-21-15-5-9(17)3-4-10(12)15/h3-7,12,17-18H,8H2,1-2H3/t12-/m1/s1
Standard InChI Key: UVEJZNPFUVMWRY-GFCCVEGCSA-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: 288.30 | Molecular Weight (Monoisotopic): 288.0998 | AlogP: 2.64 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.40 | CX Basic pKa: ┄ | CX LogP: 2.43 | CX LogD: 2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: 1.46 |
| 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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