Menaquinol-6

Details

• Internal ID: 9619da06-69e1-453b-8b15-a5282021b694
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Polyprenylphenols
• IUPAC Name: 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-diol
• InChI: InChI=1S/C41H58O2/c1-30(2)16-11-17-31(3)18-12-19-32(4)20-13-21-33(5)22-14-23-34(6)24-15-25-35(7)28-29-37-36(8)40(42)38-26-9-10-27-39(38)41(37)43/h9-10,16,18,20,22,24,26-28,42-43H,11-15,17,19,21,23,25,29H2,1-8H3/b31-18+,32-20+,33-22+,34-24+,35-28+
• InChI Key: ZVENTDGZQVBWNA-RCIYGOBDSA-N
• Popularity: 16 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₈O₂
• Molecular Weight: 582.90 g/mol
• Exact Mass: 582.44368109 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 14.00
• Atomic LogP (AlogP): 12.70
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 17

Synonyms

• Mqh2-6
• menaquinol(6)
• 39776-48-2
• Menaquinol 6
• 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-3-methylnaphthalene-1,4-diol
• MKH2-6
• CHEBI:84536
• Q27157840
• 1,4-Naphthalenediol, 2-(3,7,11,15,19,23-hexamethyl-2,6,10,14,18,22-tetracosahexaenyl)-3-methyl-
• 2-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl]-3-methylnaphthalene-1,4-diol

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9975	99.75%
Caco-2	-	0.7726	77.26%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7761	77.61%
OATP2B1 inhibitior	-	0.5683	56.83%
OATP1B1 inhibitior	+	0.8139	81.39%
OATP1B3 inhibitior	+	0.8929	89.29%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9662	96.62%
P-glycoprotein inhibitior	+	0.8116	81.16%
P-glycoprotein substrate	-	0.8974	89.74%
CYP3A4 substrate	+	0.5186	51.86%
CYP2C9 substrate	-	0.7912	79.12%
CYP2D6 substrate	+	0.4482	44.82%
CYP3A4 inhibition	+	0.5086	50.86%
CYP2C9 inhibition	+	0.5300	53.00%
CYP2C19 inhibition	+	0.6868	68.68%
CYP2D6 inhibition	-	0.8052	80.52%
CYP1A2 inhibition	+	0.9242	92.42%
CYP2C8 inhibition	-	0.6835	68.35%
CYP inhibitory promiscuity	+	0.8767	87.67%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7811	78.11%
Carcinogenicity (trinary)	Non-required	0.6421	64.21%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.9052	90.52%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.8647	86.47%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7922	79.22%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.5113	51.13%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8639	86.39%
Acute Oral Toxicity (c)	III	0.4726	47.26%
Estrogen receptor binding	+	0.7566	75.66%
Androgen receptor binding	+	0.6257	62.57%
Thyroid receptor binding	+	0.5218	52.18%
Glucocorticoid receptor binding	+	0.6874	68.74%
Aromatase binding	-	0.5118	51.18%
PPAR gamma	+	0.6521	65.21%
Honey bee toxicity	-	0.9356	93.56%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.93%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.56%	92.08%
CHEMBL1951	P21397	Monoamine oxidase A	94.69%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	93.41%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.99%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.09%	83.57%
CHEMBL240	Q12809	HERG	82.06%	89.76%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6441040
• LOTUS: LTS0109368
• wikiData: Q27157840