CID 9991775

Details

• Internal ID: 4207416c-3071-4660-b5ae-ac13f64f19dc
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Quinone and hydroquinone lipids > Prenylquinones > Ubiquinones
• IUPAC Name: 2,3-dimethoxy-5-(3-oxobutan-2-yl)cyclohexa-2,5-diene-1,4-dione
• InChI: InChI=1S/C12H14O5/c1-6(7(2)13)8-5-9(14)11(16-3)12(17-4)10(8)15/h5-6H,1-4H3
• InChI Key: KVNLATMBLJHWHU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₅
• Molecular Weight: 238.24 g/mol
• Exact Mass: 238.08412354 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.79
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	+	0.7746	77.46%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8070	80.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9598	95.98%
OATP1B3 inhibitior	+	0.9736	97.36%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8658	86.58%
P-glycoprotein inhibitior	-	0.9071	90.71%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	-	0.6344	63.44%
CYP2C9 substrate	-	0.8038	80.38%
CYP2D6 substrate	-	0.8792	87.92%
CYP3A4 inhibition	-	0.8279	82.79%
CYP2C9 inhibition	-	0.9627	96.27%
CYP2C19 inhibition	-	0.7440	74.40%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.8068	80.68%
CYP2C8 inhibition	-	0.9900	99.00%
CYP inhibitory promiscuity	-	0.7461	74.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7068	70.68%
Carcinogenicity (trinary)	Non-required	0.6272	62.72%
Eye corrosion	-	0.8302	83.02%
Eye irritation	+	0.6974	69.74%
Skin irritation	-	0.6691	66.91%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5620	56.20%
Micronuclear	+	0.6100	61.00%
Hepatotoxicity	+	0.6709	67.09%
skin sensitisation	-	0.6382	63.82%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.4804	48.04%
Acute Oral Toxicity (c)	III	0.3516	35.16%
Estrogen receptor binding	+	0.5596	55.96%
Androgen receptor binding	-	0.6465	64.65%
Thyroid receptor binding	-	0.7019	70.19%
Glucocorticoid receptor binding	-	0.7129	71.29%
Aromatase binding	-	0.7667	76.67%
PPAR gamma	-	0.7986	79.86%
Honey bee toxicity	-	0.9296	92.96%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8730	87.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.90%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.12%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.11%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.26%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9991775
• LOTUS: LTS0029529
• wikiData: Q104170636