sakuranetin   

GtoPdb Ligand ID: 412

Synonyms: 4',5-dihydroxy-7-methoxyflavanone
2D Structure
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Physico-chemical Properties
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
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
Compound class Natural product or derivative
IUPAC Name
(2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychroman-4-one
Synonyms
4',5-dihydroxy-7-methoxyflavanone
Database Links
BindingDB Ligand 50049387
CAS Registry No. 2957-21-3 (source: NCI)
ChEBI CHEBI:28927
ChEMBL Ligand CHEMBL448297
GtoPdb PubChem SID 135652713
PubChem CID 73571
RCSB PDB Ligand SAK
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Wikipedia Sakuranetin