ID: ALA4786140
Chembl Id: CHEMBL4786140
PubChem CID: 162668331
Max Phase: Preclinical
Molecular Formula: C23H26O3
Molecular Weight: 350.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)=CCC/C(C)=C/Cc1c(O)cc(C(=O)c2ccccc2)cc1O
Standard InChI: InChI=1S/C23H26O3/c1-16(2)8-7-9-17(3)12-13-20-21(24)14-19(15-22(20)25)23(26)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,24-25H,7,9,13H2,1-3H3/b17-12+
Standard InChI Key: CNAXYMJHMHYJAV-SFQUDFHCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 350.46 | Molecular Weight (Monoisotopic): 350.1882 | AlogP: 5.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.42 | CX Basic pKa: ┄ | CX LogP: 6.21 | CX LogD: 6.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: 1.39 |
| 1. Hioki Y,Onwona-Agyeman S,Kakumu Y,Hattori H,Yamauchi K,Mitsunaga T. (2020) Garcinoic Acids and a Benzophenone Derivative from the Seeds of Garcinia kola and Their Antibacterial Activities against Oral Bacterial Pathogenic Organisms., 83 (7): [PMID:32644811] [10.1021/acs.jnatprod.9b01045] |
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