Peniquinone B

Details

• Internal ID: 73d80cef-e1dd-4829-a704-ce4dc1d09d6a
• Taxonomy: Benzenoids > Phenols > Benzenediols > Resorcinols
• IUPAC Name: 2-(2,4-dihydroxy-6-methylphenyl)-5-methoxy-3-methylcyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C15H14O5/c1-7-4-9(16)5-10(17)13(7)14-8(2)15(19)12(20-3)6-11(14)18/h4-6,16-17H,1-3H3
• InChI Key: USJXDGGEQHVGSL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.86
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	+	0.7906	79.06%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7488	74.88%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.9364	93.64%
OATP1B3 inhibitior	+	0.8672	86.72%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8323	83.23%
P-glycoprotein inhibitior	-	0.9311	93.11%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	-	0.5379	53.79%
CYP2C9 substrate	-	0.7795	77.95%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.6210	62.10%
CYP2C9 inhibition	+	0.6796	67.96%
CYP2C19 inhibition	+	0.7912	79.12%
CYP2D6 inhibition	-	0.7992	79.92%
CYP1A2 inhibition	+	0.7744	77.44%
CYP2C8 inhibition	+	0.4478	44.78%
CYP inhibitory promiscuity	+	0.7955	79.55%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7976	79.76%
Carcinogenicity (trinary)	Non-required	0.6048	60.48%
Eye corrosion	-	0.9790	97.90%
Eye irritation	+	0.6445	64.45%
Skin irritation	-	0.7255	72.55%
Skin corrosion	-	0.9304	93.04%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4292	42.92%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.7148	71.48%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.6607	66.07%
Acute Oral Toxicity (c)	III	0.4854	48.54%
Estrogen receptor binding	+	0.7751	77.51%
Androgen receptor binding	+	0.5695	56.95%
Thyroid receptor binding	-	0.6849	68.49%
Glucocorticoid receptor binding	+	0.6020	60.20%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.6161	61.61%
Honey bee toxicity	-	0.7667	76.67%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	96.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	91.66%	92.68%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.43%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.05%	93.40%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.36%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.23%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.06%	98.75%
CHEMBL4208	P20618	Proteasome component C5	83.21%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.09%	99.15%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.41%	96.12%
CHEMBL3401	O75469	Pregnane X receptor	81.33%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683012
• LOTUS: LTS0218875
• wikiData: Q105278252