DIMETHYLCURCUMIN

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Search structure


Synonyms	ASCJ-9 CHC-004 Dimethylcurcumin GO-Y-025 Go-Y025
Status
Molecule Category	UNKNOWN
UNII	D60XLY608D
EPA CompTox	DTXSID10200352


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	ZMGUKFHHNQMKJI-CIOHCNBKSA-N
Smiles	COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC
InChI	InChI=1S/C23H24O6/c1-26-20-11-7-16(13-22(20)28-3)5-9-18(24)15-19(25)10-6-17-8-12-21(27-2)23(14-17)29-4/h5-15,24H,1-4H3/b9-5+,10-6+,18-15-

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H24O6
Molecular Weight	396.44
AlogP	4.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	9.0
Polar Surface Area	74.22
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	29.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of recombinant BACE1 (unknown origin) at 0.67 mM	Homo sapiens	0.0 %
Inhibition of Wnt3A/beta-catenin signaling-mediated Tcf4 transcriptional activity in human U2OS cells at dual luciferase reporter gene assay EC50 after 24 hrs by FOPglow reporter gene assay	Homo sapiens	117.6 %
Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells at 10 uM after 24 hrs by firefly/renilla dual luciferase reporter gene assay relative to vehicle-treated control	Homo sapiens	46.5 %
Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells at 5 uM after 24 hrs by firefly/renilla dual luciferase reporter gene assay relative to vehicle-treated control	Homo sapiens	70.0 %
Inhibition of Wnt3A/beta-catenin signaling in HEK293 cells at 1 uM after 24 hrs by firefly/renilla dual luciferase reporter gene assay relative to vehicle-treated control	Homo sapiens	101.6 %
Inhibition of amyloid beta-42 self-aggregation (unknown origin) at 25 uM after 20 hrs by ThT fluorescence assay	Homo sapiens	0.0 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of Caco-2 cells at 10 uM after 48 hours by high content imaging	Homo sapiens	19.57 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	21.93 %
Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.04 %		Antiviral activity determined as inhibition of SARS-CoV-2 induced cytotoxicity of VERO-6 cells at 10 uM after 48 hours exposure to 0.01 MOI SARS CoV-2 virus by high content imaging	Chlorocebus sabaeus	0.04 %

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL128748
DrugBank	DB06133
FDA SRS	D60XLY608D
PubChem	9952605
SureChEMBL	SCHEMBL3487103
ZINC	ZINC000100007120

CONTENTS

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).