Peniquinone A

Details

• Internal ID: bd4887b2-608f-4056-a463-47769712d044
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2-(6-hydroxy-3,4-dimethoxy-2-methylphenyl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C17H18O6/c1-8-14(10(18)6-12(21-3)16(8)20)15-9(2)17(23-5)13(22-4)7-11(15)19/h6-7,19H,1-5H3
• InChI Key: PAWIDFOBWAGENE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.17
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9946	99.46%
Caco-2	+	0.8457	84.57%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8663	86.63%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9287	92.87%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7978	79.78%
P-glycoprotein inhibitior	-	0.7439	74.39%
P-glycoprotein substrate	-	0.9050	90.50%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7838	78.38%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	-	0.7480	74.80%
CYP2C9 inhibition	-	0.7946	79.46%
CYP2C19 inhibition	+	0.7531	75.31%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	+	0.6763	67.63%
CYP2C8 inhibition	+	0.4928	49.28%
CYP inhibitory promiscuity	+	0.6705	67.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7696	76.96%
Carcinogenicity (trinary)	Non-required	0.5788	57.88%
Eye corrosion	-	0.9754	97.54%
Eye irritation	+	0.6894	68.94%
Skin irritation	-	0.7187	71.87%
Skin corrosion	-	0.9701	97.01%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5371	53.71%
Micronuclear	+	0.6833	68.33%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7862	78.62%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.5805	58.05%
Acute Oral Toxicity (c)	III	0.4727	47.27%
Estrogen receptor binding	+	0.8609	86.09%
Androgen receptor binding	-	0.5839	58.39%
Thyroid receptor binding	-	0.4899	48.99%
Glucocorticoid receptor binding	+	0.7784	77.84%
Aromatase binding	+	0.6808	68.08%
PPAR gamma	+	0.6498	64.98%
Honey bee toxicity	-	0.8265	82.65%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9882	98.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.68%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.49%	91.11%
CHEMBL2535	P11166	Glucose transporter	89.04%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	88.68%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.60%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.59%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.59%	89.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.55%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.07%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.96%	99.17%
CHEMBL2581	P07339	Cathepsin D	82.87%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.36%	96.00%
CHEMBL4208	P20618	Proteasome component C5	80.82%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683011
• LOTUS: LTS0215585
• wikiData: Q105204900