XANTHOHUMOL

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: T4467YT1NT

Structure
InChI Key ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Smile COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1
InChI
InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H22O5
Molecular Weight 354.4
AlogP 4.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase AGC protein kinase group AGC protein kinase PDK1 subfamily
- 6600 - - -
Enzyme Oxidoreductase
- 2100-2900 - - -
Epigenetic regulator Writer Protein methyltransferase SET domain
- - - - 9-18
Secreted protein
- - 12000 - -
Surface antigen
- - - - 49

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Crohn Disease 2 D003424 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 6754-58-1
ChEBI 66331
ChEMBL CHEMBL253896
DrugBank DB15359
EPA CompTox DTXSID00893171
FDA SRS T4467YT1NT
Human Metabolome Database HMDB0037479
KEGG C16417
PubChem 639665
SureChEMBL SCHEMBL143683
ZINC ZINC000005158937
CONTENTS