PICEID

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Synonyms
Status
Molecule Category Free-form
UNII XM261C37CQ
EPA CompTox DTXSID20897454

Structure

InChI Key HSTZMXCBWJGKHG-CUYWLFDKSA-N
Smiles OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChI
InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O8
Molecular Weight 390.39
AlogP 0.45
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 5.0
Polar Surface Area 139.84
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- - - - 38.2
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 8.9
Enzyme
- - - - 38.2
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 8.9
Rattus norvegicus
- - - - 38.2-48

Related Entries

Cross References

Resources Reference
ChEBI 8198
ChEMBL CHEMBL142652
DrugBank DB11263
DrugCentral 4613
FDA SRS XM261C37CQ
Human Metabolome Database HMDB0030564
KEGG C10275
SureChEMBL SCHEMBL41411
ZINC ZINC000004098633
CONTENTS