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ID: ALA498139
Max Phase: Preclinical
Molecular Formula: C20H20O7
Molecular Weight: 372.37
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 5,6,8,3',6'-Pentamethoxy Flavone
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(OC)c(-c2cc(=O)c3c(OC)c(OC)cc(OC)c3o2)c1
Standard InChI: InChI=1S/C20H20O7/c1-22-11-6-7-14(23-2)12(8-11)15-9-13(21)18-19(26-5)16(24-3)10-17(25-4)20(18)27-15/h6-10H,1-5H3
Standard InChI Key: CQPMEFLLFKGIJL-UHFFFAOYSA-N
Associated Targets(non-human)
RBL-2H3 1162 Activities
Tyrosine-protein kinase Lyn 10 Activities
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1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase gamma-1 11 Activities
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Tyrosine-protein kinase SYK 71 Activities
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Mitogen-activated protein kinase 8 32 Activities
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Mitogen-activated protein kinase 1 and 3 (ERK2 and ERK1) 27 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: 372.37 | Molecular Weight (Monoisotopic): 372.1209 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.36 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 0.73 |
References
| 1. Itoh T, Ohguchi K, Iinuma M, Nozawa Y, Akao Y.. (2008) Inhibitory effects of polymethoxy flavones isolated from Citrus reticulate on degranulation in rat basophilic leukemia RBL-2H3: enhanced inhibition by their combination., 16 (16): [PMID:18656366] [10.1016/j.bmc.2008.07.018] |
Source
Source(1):