ID: ALA1689269
Chembl Id: CHEMBL1689269
PubChem CID: 44259719
Max Phase: Preclinical
Molecular Formula: C18H16O8
Molecular Weight: 360.32
Molecule Type: Small molecule
Associated Items:
Synonyms: Myricetin 3,3',4'-Trimethylether | CHEBI:70009|CHEMBL1689269|Myricetin 3,3',4'-Trimethylether|Myricetin 3,3',4'-trimethyl ether|3',5,7-trihydroxy-3,4',5'-trimethoxyflavone|BDBM50464571|LMPK12112791|Myricetin 3,3'''',4''''-Trimethylether|Q27138350|5,7-Dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-3-methoxy-4H-chromen-4-one
Canonical SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc(O)c1OC
Standard InChI: InChI=1S/C18H16O8/c1-23-13-5-8(4-11(21)17(13)24-2)16-18(25-3)15(22)14-10(20)6-9(19)7-12(14)26-16/h4-7,19-21H,1-3H3
Standard InChI Key: YTYFGDJADQYGLC-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 360.32 | Molecular Weight (Monoisotopic): 360.0845 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.59 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.38 | CX Basic pKa: ┄ | CX LogP: 2.26 | CX LogD: 1.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: 1.54 |
| 1. Toume K, Nakazawa T, Ohtsuki T, Arai MA, Koyano T, Kowithayakorn T, Ishibashi M.. (2011) Cycloartane triterpenes isolated from Combretum quadrangulare in a screening program for death-receptor expression enhancing activity., 74 (2): [PMID:21265555] [10.1021/np100784t] |
| 2. Santi MD, Paulino Zunini M, Vera B, Bouzidi C, Dumontet V, Abin-Carriquiry A, Grougnet R, Ortega MG.. (2018) Xanthine oxidase inhibitory activity of natural and hemisynthetic flavonoids from Gardenia oudiepe (Rubiaceae) in vitro and molecular docking studies., 143 [PMID:29207340] [10.1016/j.ejmech.2017.11.071] |
| 3. Taleghani A, Emami SA, Tayarani-Najaran Z.. (2020) Artemisia: a promising plant for the treatment of cancer., 28 (1): [PMID:31784199] [10.1016/j.bmc.2019.115180] |
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