nobiletin   Click here for help

GtoPdb Ligand ID: 12446

Synonyms: Hexamethoxyflavone
Compound class: Natural product
Comment: Nobiletin is a natural compound that is present in some mandarin-type citrus plants (Citrus tankan, Citrus keraji (reticulata)).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 0
Rotatable bonds 7
Topological polar surface area 81.68
Molecular weight 402.4
XLogP 2.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3OC)OC)OC)OC)O2)OC
Isomeric SMILES COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC
InChI InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3
InChI Key MRIAQLRQZPPODS-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetramethoxychromen-4-one
Synonyms Click here for help
Hexamethoxyflavone
Database Links Click here for help
Specialist databases
GPCRdb Ligand nobiletin
Other databases
BindingDB Ligand 50338976
ChEMBL Ligand CHEMBL76447
GtoPdb PubChem SID 479821236
LIPID MAPS LMPK12111468
PubChem CID 72344
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UniChem Connectivity Search for chemical match using the InChIKey MRIAQLRQZPPODS-UHFFFAOYSA-N