ID: ALA4531844
Chembl Id: CHEMBL4531844
PubChem CID: 51138398
Max Phase: Preclinical
Molecular Formula: C20H22O6
Molecular Weight: 358.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(C2CC(O)Cc3c(OC)c4c(c(OC)c32)OCO4)cc1
Standard InChI: InChI=1S/C20H22O6/c1-22-13-6-4-11(5-7-13)14-8-12(21)9-15-16(14)18(24-3)20-19(17(15)23-2)25-10-26-20/h4-7,12,14,21H,8-10H2,1-3H3
Standard InChI Key: YBTNUSSQJJDTKF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 358.39 | Molecular Weight (Monoisotopic): 358.1416 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.91 | Np Likeness Score: 0.99 |
| 1. Tsyganov DV, Krayushkin MM, Konyushkin LD, Strelenko YA, Semenova MN, Semenov VV.. (2016) Facile Synthesis of Natural Alkoxynaphthalene Analogues from Plant Alkoxybenzenes., 79 (4): [PMID:26910798] [10.1021/acs.jnatprod.5b01007] |
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