Qeytvhcfimcnlt-uhfffaoysa-

Details

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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

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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

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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

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2D Structure of Qeytvhcfimcnlt-uhfffaoysa-

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Miconia lepidota

Cross-Links

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PubChem 10656752
LOTUS LTS0152434
wikiData Q105219447