3D Structure

2D Descriptor

SMMDB1137

Small molecule name Myricetin
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

2D Descriptor
Molecular formula C15H10O8
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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