PICEID

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: XM261C37CQ

Structure
InChI Key HSTZMXCBWJGKHG-CUYWLFDKSA-N
Smile 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
Enzyme Oxidoreductase
- 100000 - - -
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M2 family
- - - - 9
Enzyme
- 100000 - - 38

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 8198
ChEMBL CHEMBL142652
DrugBank DB11263
DrugCentral 4613
EPA CompTox DTXSID20897454
FDA SRS XM261C37CQ
Human Metabolome Database HMDB0030564
KEGG C10275
SureChEMBL SCHEMBL41411
ZINC ZINC000004098633
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