2-Methoxy-6-nonadecylcyclohexa-2,5-diene-1,4-dione

Details

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Internal ID 4c028a07-c349-44e1-b4ae-0c4ff684a1f4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > P-benzoquinones
IUPAC Name 2-methoxy-6-nonadecylcyclohexa-2,5-diene-1,4-dione
SMILES (Canonical) CCCCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCCCCCC1=CC(=O)C=C(C1=O)OC
InChI InChI=1S/C26H44O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-21-24(27)22-25(29-2)26(23)28/h21-22H,3-20H2,1-2H3
InChI Key BUINZVPKMRXEMB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H44O3
Molecular Weight 404.60 g/mol
Exact Mass 404.32904526 g/mol
Topological Polar Surface Area (TPSA) 43.40 Ų
XlogP 10.20
Atomic LogP (AlogP) 7.64
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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2-METHOXY-6-NONADECYLCYCLOHEXA-2,5-DIENE-1,4-DIONE
CHEMBL483435
DTXSID20616203

2D Structure

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2D Structure of 2-Methoxy-6-nonadecylcyclohexa-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 + 0.5576 55.76%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8346 83.46%
OATP2B1 inhibitior - 0.8561 85.61%
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 + 0.7279 72.79%
P-glycoprotein inhibitior + 0.5951 59.51%
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 + 0.6051 60.51%
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 + 0.6456 64.56%
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 + 0.5958 59.58%
Androgen receptor binding + 0.6409 64.09%
Thyroid receptor binding - 0.5592 55.92%
Glucocorticoid receptor binding - 0.5057 50.57%
Aromatase binding - 0.6529 65.29%
PPAR gamma + 0.6882 68.82%
Honey bee toxicity - 0.9531 95.31%
Biodegradation - 0.5000 50.00%
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.
Iris pseudacorus
Miconia lepidota

Cross-Links

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PubChem 21592368
LOTUS LTS0272831
wikiData Q82518031