Qeytvhcfimcnlt-uhfffaoysa-

Details

• Internal ID: f9663e48-e023-44c7-9324-15012210ea8d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
• IUPAC Name: 2-(1-hydroxypentyl)-6-methoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): CCCCC(C1=CC(=O)C=C(C1=O)OC)O
• SMILES (Isomeric): CCCCC(C1=CC(=O)C=C(C1=O)OC)O
• InChI: InChI=1S/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3
• InChI Key: QEYTVHCFIMCNLT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₄
• Molecular Weight: 224.25 g/mol
• Exact Mass: 224.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.15
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

• QEYTVHCFIMCNLT-UHFFFAOYSA-
• InChI=1/C12H16O4/c1-3-4-5-10(14)9-6-8(13)7-11(16-2)12(9)15/h6-7,10,14H,3-5H2,1-2H3

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9851	98.51%
Caco-2	+	0.7207	72.07%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8231	82.31%
OATP2B1 inhibitior	-	0.8561	85.61%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9612	96.12%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.9268	92.68%
P-glycoprotein substrate	-	0.8136	81.36%
CYP3A4 substrate	-	0.5993	59.93%
CYP2C9 substrate	-	0.5973	59.73%
CYP2D6 substrate	-	0.8537	85.37%
CYP3A4 inhibition	-	0.8431	84.31%
CYP2C9 inhibition	-	0.9118	91.18%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.7692	76.92%
CYP1A2 inhibition	-	0.8815	88.15%
CYP2C8 inhibition	-	0.8939	89.39%
CYP inhibitory promiscuity	-	0.8946	89.46%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8154	81.54%
Carcinogenicity (trinary)	Non-required	0.7127	71.27%
Eye corrosion	-	0.9698	96.98%
Eye irritation	-	0.6091	60.91%
Skin irritation	-	0.6086	60.86%
Skin corrosion	-	0.9171	91.71%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5549	55.49%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5145	51.45%
skin sensitisation	-	0.7259	72.59%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.4342	43.42%
Estrogen receptor binding	-	0.6266	62.66%
Androgen receptor binding	-	0.5183	51.83%
Thyroid receptor binding	-	0.5706	57.06%
Glucocorticoid receptor binding	+	0.6222	62.22%
Aromatase binding	-	0.8822	88.22%
PPAR gamma	+	0.6536	65.36%
Honey bee toxicity	-	0.9545	95.45%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.8756	87.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.06%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	94.04%	93.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.67%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.59%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.00%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.87%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.65%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.66%	100.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.48%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.73%	97.29%
CHEMBL2885	P07451	Carbonic anhydrase III	81.00%	87.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.72%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.52%	90.71%

Plants that contains it

• Miconia lepidota

Cross-Links

• PubChem: 10656752
• LOTUS: LTS0152434
• wikiData: Q105219447