CIANIDANOL

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Synonyms
Status
Molecule Category Free-form
UNII 8R1V1STN48
EPA CompTox DTXSID3022322

Structure

InChI Key PFTAWBLQPZVEMU-DZGCQCFKSA-N
Smiles Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2
InChI
InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O6
Molecular Weight 290.27
AlogP 1.55
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 1.0
Polar Surface Area 110.38
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 38-52
Enzyme
- - - 600 38-52
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 72.87-92.34
Unclassified protein
- - - - 61-90
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Bos taurus
- - - - 12.1
Cricetulus griseus
- - - - 72.87-92.34
Homo sapiens
- - - - 38-90
Leishmania amazonensis
- - - 600 -
Leishmania major
- - - - 52
Mus musculus
- - - - 50
Rattus norvegicus
- - - - 35.13-79.97

Related Entries

Cross References

Resources Reference
ChEBI 15600
ChEMBL CHEMBL311498
DrugBank DB14086
DrugCentral 629
FDA SRS 8R1V1STN48
Human Metabolome Database HMDB0037953
KEGG C06562
PDB KXN
PubChem 9064
SureChEMBL SCHEMBL19741
ZINC ZINC000000119983
CONTENTS