datiscetin   Click here for help

GtoPdb Ligand ID: 12440

PDB Ligand
Comment: Datiscetin is a natural product that is present in Dianthus caryophyllus (carnations).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 107.22
Molecular weight 286.24
XLogP 1.7
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C1=CC(=C(C=C1)O)C2=C(C(=O)C3=C(C=C(C=C3O)O)O2)O
Isomeric SMILES C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
InChI InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
InChI Key WCNLFPKXBGWWDS-UHFFFAOYSA-N
Classification Click here for help
Compound class Natural product or derivative
IUPAC Name Click here for help
3,5,7-trihydroxy-2-(2-hydroxyphenyl)chromen-4-one
Database Links Click here for help
BindingDB Ligand 153270
ChEBI CHEBI:75107
ChEMBL Ligand CHEMBL503168
GtoPdb PubChem SID 479821230
PubChem CID 5281610
RCSB PDB Ligand CC6
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UniChem Connectivity Search for chemical match using the InChIKey WCNLFPKXBGWWDS-UHFFFAOYSA-N