2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-

Details

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Internal ID 06ca8602-7875-4861-b82a-f8507bec476e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 2-butyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CCCCC1=CC(=O)C=C(C1=O)OC
SMILES (Isomeric) CCCCC1=CC(=O)C=C(C1=O)OC
InChI InChI=1S/C11H14O3/c1-3-4-5-8-6-9(12)7-10(14-2)11(8)13/h6-7H,3-5H2,1-2H3
InChI Key JTNZEYFXPDFBBF-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H14O3
Molecular Weight 194.23 g/mol
Exact Mass 194.094294304 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 2.10
Atomic LogP (AlogP) 1.79
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-
2-Butyl-6-methoxy-2,5-cyclohexadiene-1,4-dione
CHEMBL443690
JTNZEYFXPDFBBF-UHFFFAOYSA-
DTXSID00206565
InChI=1/C11H14O3/c1-3-4-5-8-6-9(12)7-10(14-2)11(8)13/h6-7H,3-5H2,1-2H3

2D Structure

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2D Structure of 2,5-Cyclohexadiene-1,4-dione, 2-butyl-6-methoxy-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 + 0.9326 93.26%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8083 80.83%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.9105 91.05%
OATP1B3 inhibitior + 0.9715 97.15%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.9031 90.31%
P-glycoprotein inhibitior - 0.9506 95.06%
P-glycoprotein substrate - 0.7733 77.33%
CYP3A4 substrate - 0.5929 59.29%
CYP2C9 substrate - 0.7795 77.95%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.9205 92.05%
CYP2C9 inhibition - 0.8563 85.63%
CYP2C19 inhibition - 0.7114 71.14%
CYP2D6 inhibition - 0.8091 80.91%
CYP1A2 inhibition - 0.5715 57.15%
CYP2C8 inhibition - 0.6639 66.39%
CYP inhibitory promiscuity - 0.6496 64.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7197 71.97%
Carcinogenicity (trinary) Non-required 0.5884 58.84%
Eye corrosion - 0.8791 87.91%
Eye irritation + 0.8629 86.29%
Skin irritation - 0.5710 57.10%
Skin corrosion - 0.9451 94.51%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5757 57.57%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.5289 52.89%
skin sensitisation + 0.4920 49.20%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.6557 65.57%
Acute Oral Toxicity (c) III 0.6862 68.62%
Estrogen receptor binding - 0.5991 59.91%
Androgen receptor binding - 0.4895 48.95%
Thyroid receptor binding - 0.6143 61.43%
Glucocorticoid receptor binding - 0.7161 71.61%
Aromatase binding - 0.7662 76.62%
PPAR gamma - 0.6400 64.00%
Honey bee toxicity - 0.9517 95.17%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9499 94.99%

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 94.12% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL1907 P15144 Aminopeptidase N 87.75% 93.31%
CHEMBL230 P35354 Cyclooxygenase-2 86.65% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.64% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.19% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.86% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.48% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 84.58% 98.59%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.78% 94.45%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 81.31% 92.08%

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 3017085
LOTUS LTS0154583
wikiData Q83080402