flavone   

GtoPdb Ligand ID: 409

Comment: The name 'flavone' is used to refer to the simplest structure within a class of compounds with the backbone structure 2-phenylchromen-4-one, generally referred to as the flavones.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 1
Topological polar surface area 30.21
Molecular weight 222.07
XLogP 4.89
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=c1cc(oc2c1cccc2)c1ccccc1
Isomeric SMILES O=c1cc(oc2c1cccc2)c1ccccc1
InChI InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H
InChI Key VHBFFQKBGNRLFZ-UHFFFAOYSA-N
Classification
Compound class Natural product or derivative
IUPAC Name
2-phenylchromen-4-one
Database Links
BindingDB Ligand 50028962
BitterDB Ligand 868
CAS Registry No. 525-82-6 (source: NCI)
ChEBI CHEBI:42491
ChEMBL Ligand CHEMBL275638
DrugBank Ligand DB07776
GtoPdb PubChem SID 135650265
PubChem CID 10680
RCSB PDB Ligand FLN
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Search UniChem for chemical match using the InChIKey VHBFFQKBGNRLFZ-UHFFFAOYSA-N
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