PHYTONADIONE

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Search structure


Trade Names	AQUAMEPHYTON KONAKION MEPHYTON PHYTONADIONE VITAMIN K1
Synonyms	Aquamephyton Kanavit Konakion Konakion mm Konakion mm paed Mephyton NSC-270681 Neokay Orakay Phylloquinone Phylloquinone e-form Phytomenadione Phytonadione Vitamin K 1 Vitamin k1
Status
Molecule Category	Free-form
UNII	MLF3D1712D
EPA CompTox	DTXSID8023472


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

Structure


InChI Key	MBWXNTAXLNYFJB-NKFFZRIASA-N
Smiles	CC1=C(C/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)c2ccccc2C1=O
InChI	InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H46O2
Molecular Weight	450.71
AlogP	9.16
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	14.0
Polar Surface Area	34.14
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	33.0

Assay Description	Organism	Bioactivity	Reference
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 1000 molar ratio after 48 hrs by indirect immunofluorescence technique relative to TPA	Human herpesvirus 4	92.1 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 500 molar ratio after 48 hrs by indirect immunofluorescence technique relative to TPA	Human herpesvirus 4	100.0 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 100 molar ratio after 48 hrs by indirect immunofluorescence technique relative to TPA	Human herpesvirus 4	100.0 %
Inhibition of TPA-induced EBV-early antigen activation in human Raji cells at 10 molar ratio after 48 hrs by indirect immunofluorescence technique relative to TPA	Human herpesvirus 4	100.0 %
SARS-CoV-2 3CL-Pro protease inhibition percentage at 20µM by FRET kind of response from peptide substrate	Severe acute respiratory syndrome coronavirus 2	32.0 %
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	-0.12 %		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	-0.12 %

Related Entries

Cross References

Resources	Reference
ChEBI	18067
ChEMBL	CHEMBL1550
DrugBank	DB01022
DrugCentral	2843
FDA SRS	MLF3D1712D
Human Metabolome Database	HMDB0004198
PDB	PQN
SureChEMBL	SCHEMBL3882
ZINC	ZINC000003831332

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).