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Amorfrutin B
ID: ALA5268158
Chembl Id: CHEMBL5268158
Max Phase: Preclinical
Molecular Formula: C25H30O4
Molecular Weight: 394.51
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C
Standard InChI: InChI=1S/C25H30O4/c1-17(2)10-11-18(3)12-15-21-22(29-4)16-20(23(24(21)26)25(27)28)14-13-19-8-6-5-7-9-19/h5-10,12,16,26H,11,13-15H2,1-4H3,(H,27,28)/b18-12+
Standard InChI Key: WNQYHTVUADEJHB-LDADJPATSA-N
Alternative Forms
Associated Targets(Human)
PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)
PPARA Tclin Peroxisome proliferator-activated receptor alpha (9197 Activities)
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PPARD Tchem Peroxisome proliferator-activated receptor delta (6293 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 394.51 | Molecular Weight (Monoisotopic): 394.2144 | AlogP: 5.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.89 | CX Basic pKa: | CX LogP: 7.30 | CX LogD: 3.81 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: 1.65 |
References
| 1. Villarroel-Vicente C, Gutiérrez-Palomo S, Ferri J, Cortes D, Cabedo N.. (2021) Natural products and analogs as preventive agents for metabolic syndrome via peroxisome proliferator-activated receptors: An overview., 221 [PMID:33992930] [10.1016/j.ejmech.2021.113535] |
Source
Source(1):