GERALDOL

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 2KR35TI2XV
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WRFQRUBJBPLPAM-UHFFFAOYSA-N
Smiles COc1cc(ccc1O)C2=C(O)C(=O)c3ccc(O)cc3O2
InChI
InChI=1S/C16H12O6/c1-21-13-6-8(2-5-11(13)18)16-15(20)14(19)10-4-3-9(17)7-12(10)22-16/h2-7,17-18,20H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O6
Molecular Weight 300.26
AlogP 2.1
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 96.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 52.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 52.7

Cross References

Resources Reference
ChEMBL CHEMBL509256
FDA SRS 2KR35TI2XV
PubChem 5482101
SureChEMBL SCHEMBL620712
ZINC ZINC05732763
CONTENTS