Vitamin K1



Compound IDCDAMM00437
Common nameVitamin K1
IUPAC name2-methyl-3-(3,7,11,15-tetramethylhexadec-2-enyl)naphthalene-1,4-dione
Molecular formulaC31H46O2

Experimental data

Retention time4.71
Adduct[M+H]+
Actual mz451.355
Theoretical mz451.357
Error5.26
Ionizaton modePositive
Instrument typeLC-MS/MS-QTOF, spectrum predicted by MS-DIAL v4.9 integrated with MS-FINDER 3.60
Score7.873

Identifiers and class information

Inchi keyMBWXNTAXLNYFJB-LKUDQCMENA-N
SmilesO=C1C=2C=CC=CC2C(=O)C(=C1C)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C
SuperclassLipids and lipid-like molecules
ClassPrenol lipids

Pharmacokinetic properties

Number of descriptor values(#stars)5
Number of non-conjugated amine groups (#amine)0
Number of amidine and guanidine groups (#amidine)0
Number of carboxylic acid groups (#acid)0
Number of non-conjugated amide groups (#amide)0
Number of rotatable bonds (#rotor)14
Number of reactive functional groups (#rtvFG)0
Predicted central nervous system activity (CNS)-2
Molecular weight (mol_MW)450.703
Computed dipole moment(dipole)0.799
Total solvent accessible surface area (SASA)954.513
Hydrophobic component of SASA (FOSA)710.408
Hydrophilic component of SASA (FISA)70.268
Pie component of the SASA (PISA)173.837
Weakly polar component of the SASA (WPSA)0
Total solvent accesible volume (volume)1724.14
Number of hydrogen bond donors (donorHB)0
Number of hydrogen bond acceptors (accptHB)4
Free energy of solvation of dipole (dip^2/V)0.0003698
Index of cohesive interaction in solids (ACxDN^.5/SA)0
Globularity descriptor (glob)0.728502
Predicted polarizability in cubic angstroms (QPpolrz)55.517
Predicted hexadecane/gas partition coefficient (QPlogPC16)16.581
Predicted octanol/gas partition coefficient (QPlogPoct)19.733
Predicted water/gas partition coefficient (QPlogPw)4.528
Predicted octanol/water partition coefficient (QPlogPo/w)8.313
Predicted aqueous solubility (QPlogS)-9.932
Conformation-independent predicted aqueous solubility (CIQPlogS)-7.388
Predicted IC50 value for blockage of HERG K+ channels (QPlogHERG)-6.754
Predicted apparent Caco-2 cell permeability in nm/sec (QPPCaco)2135.75
Predicted brain/blood partition coefficient (QPlogBB)-1.163
Predicted apparent MDCK cell permeability in nm/sec (QPPMDCK)1123.46
Predicted skin permeability, log Kp (QPlogKp)-0.858
PM3 calculated ionization potential (IP(ev))9.623
PM3 calculated electron affinity (EA(eV))1.554
Number of likely metabolic reactions (#metab)4
Prediction of binding to human serum albumin (QPlogKhsa)1.959
Predicted qualitative human oral absorption (HumanOralAbsorption)1
Predicted human oral absorption on 0 to 100% scale (PercentHumanOralAbsorption)100
Solvent-accessible surface area of fluorine atoms (SAFluorine)0
Solvent-accessible surface area of amide oxygen atoms (SAamideO)0
Van der Waals surface area (PSA)52.247
Number of nitrogen and oxygen atoms (#NandO)2
Number of violations of Lipinski’s rule of five (RuleOfFive)1
Number of violations of Jorgensen’s rule of three (RuleOfThree)1

Compound-target network

Cytoscape Graph

Protein targets associated with phytocompound

Uniprot ID Gene name Target name TTD_ID Prediction source
Q12809KCNH2HERGT20251SwissTargetPrediction
P34913EPHX2Epoxide hydrataseT35734SwissTargetPrediction
P27338MAOBMonoamine oxidase BT83011SwissTargetPrediction
P28223HTR2ASerotonin 2a (5-HT2a) receptorT32060SwissTargetPrediction
P28335HTR2CSerotonin 2c (5-HT2c) receptorT83813SwissTargetPrediction
P31645SLC6A4Serotonin transporter (by homology)T27812SwissTargetPrediction
P42785PRCPLysosomal Pro-X carboxypeptidaseT20371SwissTargetPrediction
P21980TGM2Protein-glutamine gamma-glutamyltransferaseT05387SwissTargetPrediction
Q8NER1TRPV1Vanilloid receptorT83193SwissTargetPrediction
P51681CCR5C-C chemokine receptor type 5T09960SwissTargetPrediction
P14902IDO1Indoleamine 2,3-dioxygenaseT89697SwissTargetPrediction
P08575PTPRCLeukocyte common antigenT43115SEA
Q13547HDAC1Histone deacetylase 1T68547SwissTargetPrediction
Q9HC97GPR35G-protein coupled receptor 35T56143SwissTargetPrediction
P27695APEX1DNA-(apurinic or apyrimidinic site) lyaseT13348SEA
Q9Y233PDE10APhosphodiesterase 10A (by homology)T84133SwissTargetPrediction
P30559OXTROxytocin receptor (by homology)T84486SwissTargetPrediction
P37288AVPR1AVasopressin V1a receptor (by homology)T79232SwissTargetPrediction
Q08499PDE4DPhosphodiesterase 4DT02001SwissTargetPrediction
P49810PSEN2Gamma-secretaseT99204SwissTargetPrediction
P30307CDC25CDual specificity phosphatase Cdc25CT40569SwissTargetPrediction
P25025CXCR2Interleukin-8 receptor BT56923SwissTargetPrediction
O00763ACACBAcetyl-CoA carboxylase 2T08922SwissTargetPrediction
Q13093PLA2G7LDL-associated phospholipase A2T69912SwissTargetPrediction
P00390GSRGlutathione reductaseT30803SwissTargetPrediction and SEA
P32238CCKARCholecystokinin A receptorT28330SwissTargetPrediction
Q16602CALCRLCalcitonin gene-related peptide type 1 receptorT02226SwissTargetPrediction
P27815PDE4APhosphodiesterase 4AT61744SwissTargetPrediction
Q16581C3AR1C3a anaphylatoxin chemotactic receptorT30219SwissTargetPrediction
Q07343PDE4BPhosphodiesterase 4B (by homology)T10265SwissTargetPrediction
Q08493PDE4CPhosphodiesterase 4CT12081SwissTargetPrediction
P00488F13A1Coagulation factor XIIIT66925SwissTargetPrediction
Q9NYN9PTPN13FAP-1 messenger RNAT09672SEA

Target associated diseases

TTD_ID Disease_ID Disease name ICD_11 Uniprot ID Gene names
T20251DI0175Heart failure[ICD-11: BD10-BD1Z]Q12809KCNH2
T35734DI0086Chronic obstructive pulmonary disease[ICD-11: CA22]P34913EPHX2
T35734DI0190Hypertension[ICD-11: BA00-BA04]P34913EPHX2
T83011DI0115Dementia[ICD-11: 6D80-6D8Z]P27338MAOB
T83011DI0117Depression[ICD-11: 6A70-6A7Z]P27338MAOB
T83011DI0190Hypertension[ICD-11: BA00-BA04]P27338MAOB
T83011DI0243Malaria[ICD-11: 1F40-1F45]P27338MAOB
T83011DI0264Migraine[ICD-11: 8A80]P27338MAOB
T83011DI0331Parkinsonism[ICD-11: 8A00]P27338MAOB
T32060DI0009Acute diabete complication[ICD-11: 5A2Y]P28223HTR2A
T32060DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P28223HTR2A
T32060DI0073Cerebral ischaemia[ICD-11: 8B1Z]P28223HTR2A
T32060DI0270Mood disorder[ICD-11: 6A60-6E23]P28223HTR2A
T32060DI0331Parkinsonism[ICD-11: 8A00]P28223HTR2A
T32060DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28223HTR2A
T32060DI0370Schizophrenia[ICD-11: 6A20]P28223HTR2A
T83813DI0117Depression[ICD-11: 6A70-6A7Z]P28335HTR2C
T83813DI0264Migraine[ICD-11: 8A80]P28335HTR2C
T83813DI0308Obesity[ICD-11: 5B80-5B81]P28335HTR2C
T83813DI0324Pain[ICD-11: MG30-MG3Z]P28335HTR2C
T83813DI0337Pituitary gland disorder[ICD-11: 5A60-5A61]P28335HTR2C
T27812DI0033Anxiety disorder[ICD-11: 6B00-6B0Z]P31645SLC6A4
T27812DI0040Attention deficit hyperactivity disorder[ICD-11: 6A05]P31645SLC6A4
T27812DI0087Chronic pain[ICD-11: MG30]P31645SLC6A4
T27812DI0096concerning food/fluid intake symptom[ICD-11: MG43]P31645SLC6A4
T27812DI0101Corneal disease[ICD-11: 9A76-9A78]P31645SLC6A4
T27812DI0105Cough[ICD-11: MD12]P31645SLC6A4
T27812DI0117Depression[ICD-11: 6A70-6A7Z]P31645SLC6A4
T27812DI0264Migraine[ICD-11: 8A80]P31645SLC6A4
T27812DI0301Nicotine use disorder[ICD-11: 6C4A]P31645SLC6A4
T27812DI0308Obesity[ICD-11: 5B80-5B81]P31645SLC6A4
T27812DI0324Pain[ICD-11: MG30-MG3Z]P31645SLC6A4
T05387DI0092Coeliac disease[ICD-11: DA95]P21980TGM2
T05387DI0302Non-alcoholic fatty liver disease[ICD-11: DB92]P21980TGM2
T83193DI0163General pain disorder[ICD-11: 8E43]Q8NER1TRPV1
T09960DI0184Human immunodeficiency virus disease[ICD-11: 1C60-1C62]P51681CCR5
T89697DI0117Depression[ICD-11: 6A70-6A7Z]P14902IDO1
T43115DI0012Acute myeloid leukaemia[ICD-11: 2A60]P08575PTPRC
T43115DI0414Transplanted organ/tissue[ICD-11: QB63]P08575PTPRC
T68547DI0274Multiple myeloma[ICD-11: 2A83]Q13547HDAC1
T68547DI0283Mycosis fungoides[ICD-11: 2B01]Q13547HDAC1
T13348DI0365Retinopathy[ICD-11: 9B71]P27695APEX1
T13348DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]P27695APEX1
T84133DI0079Choreiform disorder[ICD-11: 8A01]Q9Y233PDE10A
T84133DI0206Inborn purine/pyrimidine/nucleotide metabolism error[ICD-11: 5C55]Q9Y233PDE10A
T84133DI0218Irritable bowel syndrome[ICD-11: DD91]Q9Y233PDE10A
T84133DI0370Schizophrenia[ICD-11: 6A20]Q9Y233PDE10A
T84133DI0391Solid tumour/cancer[ICD-11: 2A00-2F9Z]Q9Y233PDE10A
T84486DI0009Acute diabete complication[ICD-11: 5A2Y]P30559OXTR
T84486DI0041Autism spectrum disorder[ICD-11: 6A02]P30559OXTR
T84486DI0340Postpartum haemorrhage[ICD-11: JA43]P30559OXTR
T79232DI0009Acute diabete complication[ICD-11: 5A2Y]P37288AVPR1A
T79232DI0041Autism spectrum disorder[ICD-11: 6A02]P37288AVPR1A
T79232DI0190Hypertension[ICD-11: BA00-BA04]P37288AVPR1A
T79232DI0194Hypo-osmolality/hyponatraemia[ICD-11: 5C72]P37288AVPR1A
T79232DI0236Localisation[ICD-11: N.A.]P37288AVPR1A
T02001DI0411Tonus and reflex abnormality[ICD-11: MB47]Q08499PDE4D
T99204DI0320Osteoarthritis[ICD-11: FA00-FA05]P49810PSEN2
T99204DI0380Shoulder lesion[ICD-11: FB53]P49810PSEN2
T99204DI0390Soft tissue disorder[ICD-11: FB56]P49810PSEN2
T56923DI0155Fungal infection[ICD-11: 1F29-1F2F]P25025CXCR2
T56923DI0324Pain[ICD-11: MG30-MG3Z]P25025CXCR2
T08922DI0417Type 2 diabetes mellitus[ICD-11: 5A11]O00763ACACB
T69912DI0025Alzheimer disease[ICD-11: 8A20]Q13093PLA2G7
T69912DI0035Arterial occlusive disease[ICD-11: BD40]Q13093PLA2G7
T69912DI0070Cardiovascular disease[ICD-11: BA00-BE2Z]Q13093PLA2G7
T30803DI0062Breast cancer[ICD-11: 2C60-2C6Y]P00390GSR
T28330DI0210Influenza[ICD-11: 1E30-1E32]P32238CCKAR
T28330DI0328Pancreatic malfunction[ICD-11: DC30-DC3Z]P32238CCKAR
T61744DI0037Asthma[ICD-11: CA23]P27815PDE4A
T10265DI0037Asthma[ICD-11: CA23]Q07343PDE4B
T10265DI0199Idiopathic interstitial pneumonitis[ICD-11: CB03]Q07343PDE4B
T10265DI0265Mild neurocognitive disorder[ICD-11: 6D71]Q07343PDE4B

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