Menaquinone-7

General Information

MaintermMenaquinone-7
CAS Reg.No.(or other ID)2124-57-4
Regnum

From www.fda.gov

Computed Descriptors

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2D Structure
CID5287554
IUPAC Name2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-3-methylnaphthalene-1,4-dione
InChIInChI=1S/C46H64O2/c1-34(2)18-12-19-35(3)20-13-21-36(4)22-14-23-37(5)24-15-25-38(6)26-16-27-39(7)28-17-29-40(8)32-33-42-41(9)45(47)43-30-10-11-31-44(43)46(42)48/h10-11,18,20,22,24,26,28,30-32H,12-17,19,21,23,25,27,29,33H2,1-9H3/b35-20+,36-22+,37-24+,38-26+,39-28+,40-32+
InChI KeyRAKQPZMEYJZGPI-LJWNYQGCSA-N
Canonical SMILESCC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
Molecular FormulaC46H64O2
Wikipediamenaquinone 7

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight649.016
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
Complexity1310.0
CACTVS Substructure Key Fingerprint A A A D c f B 8 M A A A A A A A A A A A A A A A A A A A A A A A A A A w Q A A A A A A A A A C B A A A A G g A A A A A A D A S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c J i M C O g A A A A A A Q A A A A A A A A A C A A A A A A A A A A A A = =
Topological Polar Surface Area34.1
Monoisotopic Mass648.491
Exact Mass648.491
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count48
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count6
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

Food Additives Biosynthesis/Degradation

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8941
Human Intestinal AbsorptionHIA+1.0000
Caco-2 PermeabilityCaco2+0.7993
P-glycoprotein SubstrateSubstrate0.6643
P-glycoprotein InhibitorInhibitor0.8581
Inhibitor0.9503
Renal Organic Cation TransporterNon-inhibitor0.7232
Distribution
Subcellular localizationMitochondria0.7617
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7852
CYP450 2D6 SubstrateNon-substrate0.8270
CYP450 3A4 SubstrateSubstrate0.6854
CYP450 1A2 InhibitorInhibitor0.9107
CYP450 2C9 InhibitorInhibitor0.8949
CYP450 2D6 InhibitorNon-inhibitor0.9231
CYP450 2C19 InhibitorInhibitor0.8994
CYP450 3A4 InhibitorNon-inhibitor0.8309
CYP Inhibitory PromiscuityHigh CYP Inhibitory Promiscuity0.7542
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.5675
Inhibitor0.5000
AMES ToxicityNon AMES toxic0.8945
CarcinogensNon-carcinogens0.9183
Fish ToxicityHigh FHMT0.9977
Tetrahymena Pyriformis ToxicityHigh TPT0.9987
Honey Bee ToxicityHigh HBT0.7758
BiodegradationNot ready biodegradable0.9051
Acute Oral ToxicityIV0.6192
Carcinogenicity (Three-class)Non-required0.6185

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-5.1702LogS
Caco-2 Permeability1.8116LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.1603LD50, mol/kg
Fish Toxicity-0.9294pLC50, mg/L
Tetrahymena Pyriformis Toxicity1.6894pIGC50, ug/L

From admetSAR

Taxonomic Classification

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassPrenol lipids
SubclassSesquaterpenoids
Intermediate Tree NodesNot available
Direct ParentSesquaterpenoids
Alternative Parents
Molecular FrameworkAromatic homopolycyclic compounds
SubstituentsSesquaterpenoid - Menaquinone - Naphthoquinone - Naphthalene - Aryl ketone - Quinone - Benzenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homopolycyclic compound
DescriptionThis compound belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

From ClassyFire