3D Structure |
2D Descriptor |
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SMMDB1137 |
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| Small molecule name | Myricetin |
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| Small molecule synonyms | Cannabiscetin; NSC 407290 |
| Disease involved | Huntington Disease (HD) |
| Disease synonyms | HUNTINGTON CHOREA |
| Disease OMIM ID | 143100 |
| Drug target name | d(CAG)n huntingtin |
| Mode of action | Inhibits RNA protein interaction |
| Clinical trial status | Under Investigation (Click here for more information) |
| Reference | 29172480 |
| PubChem compound ID | 5281672 |
| DrugBank ID | DB02375 |
| KEGG compound ID | Not Available |
| Targeted pathway | Huntington's disease |
| Drug target synonyms | huntingtin |
| UniProt ID of drug target | P42858 |
| UniGene ID of drug target | 518450 |
| Target Gene name | HTT |
| Target Gene synonyms | HTT, HD, IT15, LOMARS |
| Target Gene ID | 3064 |
| Target sequence | Click here to view the sequences |
| Target Structure (PDB ID) | 3IO6 |
| Kd (If available) | 0.004 [Reference ] |
| EC50 (If available) | Not Available [Reference ] |
| Ki (If available) | Not Available [Reference ] |
| IC50 (If available) | Not Available [Reference ] |
3D Structure |
2D Structure |
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| 2D Descriptor | |
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| Molecular formula | C15H10O8 |
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| Molecular mass | 0318.038 (kg/mol) |
| IUPAC name | 3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| Canonical SMILES | OC1=C(Oc2cc(O)cc(O)c2C1=O)c3cc(O)c(O)c(O)c3 |
| Canonical SMARTS | [#8]1-[c](:[c]:[c](:[c]:[c]2-[#8])-[#8]):[c]2-[#6](-[#6](=[#6]1-[c]3:[c]:[c](:[c](:[c](:[c]3)-[#8])-[#8])-[#8])-[#8])=[#8] |
| InChi(International Chemical Identifier) | InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H |
| LogD (Lipophilicity) | 0.088 |
| Molecular solubility | 0.088 (mol/L) |
| Molecular weight | 0318.235 (kg/mol) |
| pKa Value | 5.13 6.28 9.34 11.12 12.39 13.11 |
| # of Hydrogen bond acceptors ( Lipinski ) | 008 |
| # of Hydrogen bond donor ( Lipinski ) | 06 |
| # of Rings | 3 |
| # of Rotatable Bonds (RBN) | 001 |
| Molecular polar surface area | 0147.68 |
| Molecular surface area | 280.38 |
| # of Pi-Pi interaction | 0 |
| # of double bonds | 8 |
| # of chains | 8 |
| # of Aromatic rings | 12 |
| # of Aromatic bonds | 2 |
| Gasteiger charges | -0.306 -0.3552 -0.36 -0.286 -0.3608 -0.3582 -0.3582 -0.3562 8.57e-002 0.1234 9.86e-002 1.35e-002 0.1518 0.2232 8.77e-002 -2.e-004 -1.92e-002 -1.92e-002 7.65e-002 -1.e-003 0.1046 0.1046 0.1318 |
| Dipole moment | 4.28994 |
| Average bond length | 1.3884 |
| Radius of gyration | 3.88139 |
| Strain energy | 26.02 |
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