XANTHOHUMOL

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Search structure


Synonyms	Xantho-flav Xanthohumol
Status
Molecule Category	Free-form
UNII	T4467YT1NT
EPA CompTox	DTXSID00893171

Structure


InChI Key	ORXQGKIUCDPEAJ-YRNVUSSQSA-N
Smiles	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(%)
Epigenetic regulator Writer Protein methyltransferase SET domain	-	-	-	-	9-18
Surface antigen	-	-	-	-	48.6

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	-	-	-	9-48.6

Cross References

Resources	Reference
ChEBI	66331
ChEMBL	CHEMBL253896
DrugBank	DB15359
FDA SRS	T4467YT1NT
Human Metabolome Database	HMDB0037479
KEGG	C16417
PubChem	639665
SureChEMBL	SCHEMBL143683
ZINC	ZINC000005158937

CONTENTS

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025