sakuranetin   Click here for help

GtoPdb Ligand ID: 412

Synonyms: 4',5-dihydroxy-7-methoxyflavanone
PDB Ligand
Compound class: Natural product
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 2
Rotatable bonds 2
Topological polar surface area 75.99
Molecular weight 286.08
XLogP 2.35
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES COc1cc2OC(CC(=O)c2c(c1)O)c1ccc(cc1)O
Isomeric SMILES COc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)O
InChI InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
InChI Key DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one
Synonyms Click here for help
4',5-dihydroxy-7-methoxyflavanone
Database Links Click here for help
Specialist databases
GPCRdb Ligand sakuranetin
Other databases
BindingDB Ligand 50049387
CAS Registry No. 2957-21-3 (source: NCI)
ChEBI CHEBI:28927
ChEMBL Ligand CHEMBL448297
GtoPdb PubChem SID 135652713
LIPID MAPS LMPK12140571
PubChem CID 73571
RCSB PDB Ligand SAK
Search Google for chemical match using the InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Search Google for chemicals with the same backbone DJOJDHGQRNZXQQ
UniChem Compound Search for chemical match using the InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N
UniChem Connectivity Search for chemical match using the InChIKey DJOJDHGQRNZXQQ-AWEZNQCLSA-N
Wikipedia Sakuranetin