Natural Product (NP) Details

General Information of the NP (ID: NP6854)
Name
Vitamin K2
Synonyms
menatetrenone; vitamin K2; Menaquinone-4; 863-61-6; Menaquinone 4; Kefton-2; Vitamin MK 4; Kaytwo; Menaquinone K4; Menatetrenona; Menatetrenonum; 11032-49-8; 2-Methyl-3-trans-tetraprenyl-1,4-naphthoquinone; MK-4; UNII-27Y876D139; 2-Methyl-3-geranylgeranyl-1,4-naphthoquinone; C31H40O2; MLS000028742; 6041-00-5; CHEBI:78277; MFCD00079646; 2-Methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl)naphthalene-1,4-dione; 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione; MK4; SMR000058955; 27Y876D139; 1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-; 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthoquinone; DSSTox_CID_28895; Vitamin K2(sub 20); Menatetrenone [INN:JAN]; Menatetrenonum [INN-Latin]; K2(sub 20); Menatetrenona [INN-Spanish]; Glakay; E3100; menaquinone(4); NCGC00183125-01; 2-methyl-3-((2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)naphthalene-1,4-dione; Vitamin K2 (TN); Opera_ID_148; 2-Methyl-3-tetraprenyl-1,4-naphthoquinone; 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthochinon; DSSTox_RID_80857; DSSTox_RID_83163; Menatetrenone (JP17/INN); DSSTox_GSID_45406; DSSTox_GSID_48969; 1,4-Naphthalenedione, 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-, (E,E,E)-; MENAQUINONE;VITAMIN K2; SCHEMBL434553; SCHEMBL571912; Menaquinone 4; ; ; Menatetrenone; Vitamin K2 (MK-4) solution; CHEMBL259223; MQ-4; DTXSID6048969; HMS2230J06; Ea-0167; AMY22672; HY-B2156; ZINC3874199; Tox21_110567; Tox21_113413; BDBM50423776; s5082; AKOS025311021; Menaquinone (K2), analytical standard; CCG-269176; DB12148; 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-1,4-naphthalenedione; NCGC00181325-01; NCGC00181325-03; 1,4-Naphthalenedione, 2-methyl-3-((2E,6E,10E)3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl)-; AS-17910; AS-56161; CAS-863-61-6; K541; CS-0020307; V2671; A17083; D00100; E-0167; 863V616; Q192354; 2-Methyl-3-(3,7,11,15-tetramethyl-2,6,10,14-hexadecatetrenyl)-1,4-naphthoquinone; 1,4-Naphthalenedione, 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-; 2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1,4-naphthoquinone; Vitamin K2 (MK-4) solution, 100 mug/mL in acetonitrile, ampule of 1 mL, certified reference material
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Species Origin Glycine max ...     Click to Show/Hide
Glycine max
Kingdom: Viridiplantae
Phylum: Streptophyta
Class: Magnoliopsida
Order: Fabales
Family: Fabaceae
Genus: Glycine
Species: Glycine max
Disease Bladder cancer [ICD-11: 2C94] Investigative [1]
Structure
Click to Download Mol
2D MOL

3D MOL

ADMET Property
Absporption
Caco-2 Permeability
 -4.638
 
MDCK Permeability
 -4.756
 
PAMPA
 - - -
 
HIA
 - - -
 
Distribution
VDss
 0.214
 
PPB
 97.6%
 
BBB
 - - -
 
Metabolism
CYP1A2 inhibitor
 ++
CYP1A2 substrate
 - - -
CYP2C19 inhibitor
 +++
CYP2C19 substrate
 +++
CYP2C9 inhibitor
 +++
CYP2C9 substrate
 - - -
CYP2D6 inhibitor
 -
CYP2D6 substrate
 - - -
CYP3A4 inhibitor
 +++
CYP3A4 substrate
 - - -
CYP2B6 inhibitor
 +++
CYP2B6 substrate
 - - -
CYP2C8 inhibitor
 +++
HLM Stability
 +++
 
Excretion
CLplasma
 8.569
 
T1/2
 0.664
Toxicity
DILI
 - -
 
Rat Oral Acute Toxicity
 - -
 
FDAMDD
 - -
 
Respiratory
 +++
 
Human Hepatotoxicity
 ++
 
Ototoxicity
 -
 
Drug-induced Nephrotoxicity
 +
 
Drug-induced Neurotoxicity
 +
 
Hematotoxicity
 +
 
Genotoxicity
 +
 
Tips: 1. For the classification endpoints, the prediction probability values are transformed into six symbols: 0-0.1 (- - -), 0.1-0.3 (- -), 0.3-0.5 (-), 0.5-0.7 (+), 0.7-0.9 (++), and 0.9-1.0 (+++). 2. Additionally, the corresponding relationships of the three labels are as follows: excellent; medium; poor.
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Formula
C31H40O2
PubChem CID
5282367
Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChI
1S/C31H40O2/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/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
InChIKey
DKHGMERMDICWDU-GHDNBGIDSA-N
CAS Number
CAS 863-61-6
ChEBI ID
CHEBI:78277
Herb ID
HBIN048069
TTD Drug ID
D05VOH
Combinatorial Therapeutic Effect(s) Validated Clinically or Experimentally
    α. A List of Drug(s) Whose Efficacy can be Enhanced by This NP
          Sorafenib      Renal cell carcinoma     Click to Show/Hide the Molecular Data of This Drug
                 Achieving Therapeutic Synergy     Click to Show/Hide
                    Representative Experiment Reporting the Effect of This Combination [2]
                    Detail(s)  Combination Info  click to show the detail info of this combination
                    Molecule(s)
                    Regulation		 Up-regulation Expression CDKN1A  Molecule Info 
Pathway MAP
Down-regulation Expression MCL1  Molecule Info 
Pathway MAP
                    In-vitro Model Hep-G2 CVCL_0027 Hepatocellular carcinoma Homo sapiens
Hep 3B2.1-7 CVCL_0326 Childhood hepatocellular carcinoma Homo sapiens
Huh-7 CVCL_0336 Adult hepatocellular carcinoma Homo sapiens
                    Experimental
                    Result(s)		 Combined treatment with sorafenib and vitamin K2 can work synergistically to inhibit the growth of hepatocellular carcinoma cells.
Target and Pathway
Target(s) Trypanosoma Cruzipain (Trypano CYSP)  Molecule Info  [3]
References
Reference 1 Vitamin K2 promotes PI3K/AKT/HIF-1Alpha-mediated glycolysis that leads to AMPK-dependent autophagic cell death in bladder cancer cells. Sci Rep. 2020 May 7;10(1):7714.
Reference 2 Synergistic growth inhibition by sorafenib and vitamin K2 in human hepatocellular carcinoma cells. Clinics (Sao Paulo). 2012 Sep;67(9):1093-9.
Reference 3 Colloid formation by drugs in simulated intestinal fluid. J Med Chem. 2010 May 27;53(10):4259-65.
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