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Menaquinone-9

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID e0a1fcf3-6b04-4549-9ed1-15436779cab8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Vitamin K compounds
IUPAC Name 2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-dione
SMILES (Canonical) CC1=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)CCC=C(C)CCC=C(C)C
SMILES (Isomeric) CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C
InChI InChI=1S/C56H80O2/c1-42(2)22-14-23-43(3)24-15-25-44(4)26-16-27-45(5)28-17-29-46(6)30-18-31-47(7)32-19-33-48(8)34-20-35-49(9)36-21-37-50(10)40-41-52-51(11)55(57)53-38-12-13-39-54(53)56(52)58/h12-13,22,24,26,28,30,32,34,36,38-40H,14-21,23,25,27,29,31,33,35,37,41H2,1-11H3/b43-24+,44-26+,45-28+,46-30+,47-32+,48-34+,49-36+,50-40+
InChI Key WCRXHNIUHQUASO-UVZVDVBNSA-N
Popularity 512 references in papers

Physical and Chemical Properties

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Molecular Formula C56H80O2
Molecular Weight 785.20 g/mol
Exact Mass 784.61583179 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 18.20

Synonyms

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Menaquinone 9
523-39-7
MK-9
2-Methyl-3-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)naphthalene-1,4-dione
2-methyl-3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]naphthalene-1,4-dione
Z3YR8XD3W8
MK9
Menaquinone MK 9
1,4-Naphthalenedione, 2-methyl-3-(3,7,11,15,19,23,27,31,35-nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaenyl)-, (all-E)-
2-methyl-3-((2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl)naphthalene-1,4-dione
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Menaquinone-9

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 98.52% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.43% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.41% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 90.59% 91.49%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 90.26% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.82% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.48% 99.23%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.28% 85.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.43% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 82.19% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.97% 82.69%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 6289935
LOTUS LTS0073479
wikiData Q100349509