2-Decyl-6-methoxycyclohexa-2,5-diene-1,4-dione

Details

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Internal ID 06c85486-57ee-4203-8f28-b2b71e6d0236
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 2-decyl-6-methoxycyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
SMILES (Isomeric) CCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
InChI InChI=1S/C17H26O3/c1-3-4-5-6-7-8-9-10-11-14-12-15(18)13-16(20-2)17(14)19/h12-13H,3-11H2,1-2H3
InChI Key AXAINABARGDXOC-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C17H26O3
Molecular Weight 278.40 g/mol
Exact Mass 278.18819469 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-Decyl-6-methoxycyclohexa-2,5-diene-1,4-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9963 99.63%
Caco-2 + 0.7789 77.89%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8346 83.46%
OATP2B1 inhibitior - 0.8548 85.48%
OATP1B1 inhibitior + 0.9142 91.42%
OATP1B3 inhibitior + 0.9727 97.27%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.5648 56.48%
P-glycoprotein inhibitior - 0.6338 63.38%
P-glycoprotein substrate - 0.7529 75.29%
CYP3A4 substrate - 0.5545 55.45%
CYP2C9 substrate - 0.7795 77.95%
CYP2D6 substrate - 0.8653 86.53%
CYP3A4 inhibition - 0.9166 91.66%
CYP2C9 inhibition - 0.8863 88.63%
CYP2C19 inhibition - 0.6588 65.88%
CYP2D6 inhibition - 0.8006 80.06%
CYP1A2 inhibition - 0.6971 69.71%
CYP2C8 inhibition - 0.6218 62.18%
CYP inhibitory promiscuity - 0.7052 70.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7886 78.86%
Carcinogenicity (trinary) Non-required 0.5777 57.77%
Eye corrosion - 0.9317 93.17%
Eye irritation + 0.7169 71.69%
Skin irritation - 0.6387 63.87%
Skin corrosion - 0.9704 97.04%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7321 73.21%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5914 59.14%
skin sensitisation - 0.6296 62.96%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.7022 70.22%
Acute Oral Toxicity (c) III 0.7098 70.98%
Estrogen receptor binding + 0.5728 57.28%
Androgen receptor binding + 0.6241 62.41%
Thyroid receptor binding + 0.6900 69.00%
Glucocorticoid receptor binding - 0.5930 59.30%
Aromatase binding - 0.6514 65.14%
PPAR gamma + 0.6951 69.51%
Honey bee toxicity - 0.9531 95.31%
Biodegradation - 0.5250 52.50%
Crustacea aquatic toxicity + 0.7305 73.05%
Fish aquatic toxicity + 0.9917 99.17%

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
CHEMBL230 P35354 Cyclooxygenase-2 97.34% 89.63%
CHEMBL2581 P07339 Cathepsin D 94.53% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.45% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 93.19% 85.94%
CHEMBL1907 P15144 Aminopeptidase N 89.26% 93.31%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.10% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.14% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.62% 96.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.52% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.43% 95.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.88% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 85.23% 92.86%
CHEMBL2885 P07451 Carbonic anhydrase III 84.73% 87.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 84.27% 92.68%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.11% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.61% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.38% 99.17%

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 10084963
LOTUS LTS0254645
wikiData Q104920405