Verapliquinone C

Details

• Internal ID: 7f9e455a-31e8-4857-adff-1645517ada1a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones
• IUPAC Name: 2-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C17H24O4/c1-12(6-5-9-17(2,3)20)7-8-13-10-14(18)11-15(21-4)16(13)19/h7,10-11,20H,5-6,8-9H2,1-4H3/b12-7+
• InChI Key: LLFLYROJZGWUAK-KPKJPENVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.87
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• 2-[(E)-7-Hydroxy-3,7-dimethyl-2-octenyl]-6-methoxy-2,5-cyclohexadiene-1,4-dione
• Verapliquinone C
• 2-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-6-methoxycyclohexa-2,5-diene-1,4-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	+	0.7459	74.59%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8720	87.20%
OATP2B1 inhibitior	-	0.8584	85.84%
OATP1B1 inhibitior	+	0.8879	88.79%
OATP1B3 inhibitior	+	0.9133	91.33%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.5064	50.64%
BSEP inhibitior	+	0.7905	79.05%
P-glycoprotein inhibitior	-	0.8930	89.30%
P-glycoprotein substrate	-	0.7608	76.08%
CYP3A4 substrate	+	0.5142	51.42%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.7598	75.98%
CYP2C9 inhibition	-	0.7839	78.39%
CYP2C19 inhibition	-	0.6237	62.37%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.8805	88.05%
CYP2C8 inhibition	-	0.7223	72.23%
CYP inhibitory promiscuity	-	0.9575	95.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8671	86.71%
Carcinogenicity (trinary)	Non-required	0.6779	67.79%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.5588	55.88%
Skin irritation	-	0.5279	52.79%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6909	69.09%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5521	55.21%
skin sensitisation	-	0.6615	66.15%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6434	64.34%
Acute Oral Toxicity (c)	III	0.4781	47.81%
Estrogen receptor binding	+	0.5375	53.75%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.5217	52.17%
Glucocorticoid receptor binding	+	0.6432	64.32%
Aromatase binding	-	0.6438	64.38%
PPAR gamma	+	0.7957	79.57%
Honey bee toxicity	-	0.8516	85.16%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9701	97.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.48%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.94%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.89%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.54%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.01%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	88.29%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.68%	96.09%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	86.56%	92.68%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.06%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.01%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.90%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.40%	89.34%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	80.10%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21587072
• LOTUS: LTS0159710
• wikiData: Q105221386