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Menaquinone

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 92c1432a-f60f-47ce-ba1a-54b7a3f4fee4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H48O2/c1-26(2)14-10-15-27(3)16-11-17-28(4)18-12-19-29(5)20-13-21-30(6)24-25-32-31(7)35(37)33-22-8-9-23-34(33)36(32)38/h8-9,14,16,18,20,22-24H,10-13,15,17,19,21,25H2,1-7H3/b27-16+,28-18+,29-20+,30-24+
InChI Key HYPYXGZDOYTYDR-HAJWAVTHSA-N
Popularity 4,624 references in papers

Physical and Chemical Properties

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Molecular Formula C36H48O2
Molecular Weight 512.80 g/mol
Exact Mass 512.365430770 g/mol
Topological Polar Surface Area (TPSA) 34.10 Ų
XlogP 10.80
Atomic LogP (AlogP) 10.64
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 14

Synonyms

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1182-68-9
Vitamin MK 5
Vitamin K2(25)
12V8PA4WCH
J39.473D
2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]naphthalene-1,4-dione
MENAQUINONE [WHO-DD]
1,4-NAPHTHALENEDIONE, 2-METHYL-3-((2E,6E,10E,14E)-3,7,11,15,19-PENTAMETHYL-2,6,10,14,18-EICOSAPENTAEN-1-YL)-
2-methyl-3-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-yl]-1,4-dihydronaphthalene-1,4-dione
menaquinone-n
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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 - 0.6532 65.32%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7617 76.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9343 93.43%
OATP1B3 inhibitior + 0.9142 91.42%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9853 98.53%
P-glycoprotein inhibitior + 0.8900 89.00%
P-glycoprotein substrate - 0.9342 93.42%
CYP3A4 substrate - 0.5174 51.74%
CYP2C9 substrate - 0.7818 78.18%
CYP2D6 substrate - 0.7911 79.11%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition + 0.8949 89.49%
CYP2C19 inhibition + 0.8994 89.94%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition + 0.9107 91.07%
CYP2C8 inhibition - 0.9402 94.02%
CYP inhibitory promiscuity + 0.7542 75.42%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6185 61.85%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9260 92.60%
Skin irritation - 0.6813 68.13%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9031 90.31%
Micronuclear - 0.9300 93.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation + 0.6964 69.64%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5332 53.32%
Acute Oral Toxicity (c) IV 0.6192 61.92%
Estrogen receptor binding + 0.6703 67.03%
Androgen receptor binding + 0.5772 57.72%
Thyroid receptor binding + 0.5366 53.66%
Glucocorticoid receptor binding + 0.7400 74.00%
Aromatase binding - 0.4832 48.32%
PPAR gamma + 0.6229 62.29%
Honey bee toxicity - 0.8636 86.36%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 1.0000 100.00%

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 14009404
LOTUS LTS0240533
wikiData Q27251438