TAMARIXETIN

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Synonyms
Molecule Category Free-form
UNII 73WRA8Z8M8
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 FPLMIPQZHHQWHN-UHFFFAOYSA-N
Smiles COc1ccc(cc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
InChI
InChI=1S/C16H12O7/c1-22-11-3-2-7(4-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12O7
Molecular Weight 316.26
AlogP 1.86
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 116.45
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 23.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme
- - - - 59.7
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 59.7

Cross References

Resources Reference
ChEMBL CHEMBL226034
FDA SRS 73WRA8Z8M8
PubChem 5281699
SureChEMBL SCHEMBL892776
ZINC ZINC06484604
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