Details of the Drug

General Information of Drug (ID: DMN6EZY)

Drug Name
Vitamin K
Synonyms 12001-79-5; MBWXNTAXLNYFJB-LKUDQCMESA-N; 81818-54-4
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 450.7
Logarithm of the Partition Coefficient (xlogp) 10.9
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C31H46O2
IUPAC Name
2-methyl-3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione
Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CCCC(C)CCCC(C)C
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+
InChIKey
MBWXNTAXLNYFJB-LKUDQCMESA-N
Cross-matching ID
PubChem CID
5280483
ChEBI ID
CHEBI:94399
CAS Number
12001-79-5
TTD ID
D07QPA
INTEDE ID
DR1702

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Coagulation factor IIa (F2) TT6L509 THRB_HUMAN Cofactor [1]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Vitamin K1 2,3-epoxide reductase 1 (VKOR) DEVRYQN VKOR1_HUMAN Substrate [2]
VKORC1-like protein 1 (VKORC1L1) DERQV72 VKORL_HUMAN Substrate [3]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Apolipoprotein E (APOE) OTFOWL2H APOE_HUMAN Regulation of Drug Effects [4]
Cytochrome P450 4F2 (CYP4F2) OTKILAER CP4F2_HUMAN Regulation of Drug Effects [5]
Tyrosine-protein kinase receptor UFO (AXL) OTKA2SUX UFO_HUMAN Gene/Protein Processing [6]
UbiA prenyltransferase domain-containing protein 1 OTRUQ2N8 UBIA1_HUMAN Regulation of Drug Effects [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vitamin K1 2,3-epoxide reductase 1 (VKOR) DME VKORC1 4.41E-01 -3.62E-01 -6.10E-01
VKORC1-like protein 1 (VKORC1L1) DME VKORC1L1 6.04E-01 -2.18E-01 -5.46E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Plasma levels of protein C and vitamin K-dependent coagulation factors in patients on long-term oral anticoagulant therapy. Tohoku J Exp Med. 1986 Aug;149(4):351-7.
2 VKORC1L1, an enzyme mediating the effect of vitamin K in liver and extrahepatic tissues. Nutrients. 2018 Jul 26;10(8). pii: E970.
3 VKORC1L1, an enzyme rescuing the vitamin K 2,3-epoxide reductase activity in some extrahepatic tissues during anticoagulation therapy. J Biol Chem. 2013 Oct 4;288(40):28733-42.
4 Warfarin dose related to apolipoprotein E (APOE) genotype. Eur J Clin Pharmacol. 2005 Jul;61(5-6):381-8. doi: 10.1007/s00228-005-0936-3. Epub 2005 Jun 11.
5 Effects of CYP4F2 genetic polymorphisms and haplotypes on clinical outcomes in patients initiated on warfarin therapy. Pharmacogenet Genomics. 2009 Oct;19(10):781-9. doi: 10.1097/FPC.0b013e3283311347.
6 Warfarin Blocks Gas6-Mediated Axl Activation Required for Pancreatic Cancer Epithelial Plasticity and Metastasis. Cancer Res. 2015 Sep 15;75(18):3699-705. doi: 10.1158/0008-5472.CAN-14-2887-T. Epub 2015 Jul 23.
7 Identification of UBIAD1 as a novel human menaquinone-4 biosynthetic enzyme. Nature. 2010 Nov 4;468(7320):117-21. doi: 10.1038/nature09464. Epub 2010 Oct 17.