ID: ALA4753376
Chembl Id: CHEMBL4753376
PubChem CID: 156580922
Max Phase: Preclinical
Molecular Formula: C25H28O4
Molecular Weight: 392.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=CC(C)(C)c1cc(CC=C(C)C)c(O)c2c(=O)c3c(CO)cc(C)cc3oc12
Standard InChI: InChI=1S/C25H28O4/c1-7-25(5,6)18-12-16(9-8-14(2)3)22(27)21-23(28)20-17(13-26)10-15(4)11-19(20)29-24(18)21/h7-8,10-12,26-27H,1,9,13H2,2-6H3
Standard InChI Key: KJEFWQMWFUOAFR-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: 392.50 | Molecular Weight (Monoisotopic): 392.1988 | AlogP: 5.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.19 | CX Basic pKa: ┄ | CX LogP: 6.47 | CX LogD: 6.40 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: 2.09 |
| 1. Gan Q,Lin C,Lu C,Chang Y,Che Q,Zhang G,Zhu T,Gu Q,Wu Z,Li M,Li D. (2020) Staprexanthones, Xanthone-Type Stimulators of Pancreatic β-Cell Proliferation from a Mangrove Endophytic Fungus., 83 (10): [PMID:32966070] [10.1021/acs.jnatprod.0c00535] |
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