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ID: ALA4097066
Max Phase: Preclinical
Molecular Formula: C18H16O5
Molecular Weight: 312.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc(O)c2oc3c(O)cccc3c(=O)c2c1O
Standard InChI: InChI=1S/C18H16O5/c1-4-18(2,3)10-8-12(20)17-13(15(10)22)14(21)9-6-5-7-11(19)16(9)23-17/h4-8,19-20,22H,1H2,2-3H3
Standard InChI Key: ZLVHCWPTRLJYOL-UHFFFAOYSA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1B 8528 Activities
Associated Targets(non-human)
L6 7924 Activities
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RAC-alpha serine/threonine-protein kinase 25 Activities
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Staphylococcus aureus 210822 Activities
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Molecule Features
| 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 |
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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Properties
| Molecular Weight: 312.32 | Molecular Weight (Monoisotopic): 312.0998 | AlogP: 3.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.68 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 4.19 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.38 | Np Likeness Score: 2.06 |
References
| 1. Nguyen CN, Trinh BTD, Tran TB, Nguyen LT, Jäger AK, Nguyen LD.. (2017) Anti-diabetic xanthones from the bark of Garcinia xanthochymus., 27 (15): [PMID:28624142] [10.1016/j.bmcl.2017.06.021] |
| 2. Li Y, Zhao P, Chen Y, Fu Y, Shi K, Liu L, Liu H, Xiong M, Liu QH, Yang G, Xiao Y.. (2017) Depsidone and xanthones from Garcinia xanthochymus with hypoglycemic activity and the mechanism of promoting glucose uptake in L6 myotubes., 25 (24): [PMID:29128163] [10.1016/j.bmc.2017.10.043] |
| 3. Liu X, Shen J, Zhu K.. (2022) Antibacterial activities of plant-derived xanthones., 13 (2.0): [PMID:35308024] [10.1039/d1md00351h] |
Source
Source(1):