2-(5-Ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one

Details

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Internal ID a61dc6a1-8d73-436b-8f7d-c8c66dff2549
Taxonomy Organoheterocyclic compounds > Oxolanes
IUPAC Name 2-(5-ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one
SMILES (Canonical) CC(C1CCC(O1)(C)C=C)C(=O)C=CC(C)(C)OO
SMILES (Isomeric) CC(C1CCC(O1)(C)C=C)C(=O)C=CC(C)(C)OO
InChI InChI=1S/C15H24O4/c1-6-15(5)10-8-13(18-15)11(2)12(16)7-9-14(3,4)19-17/h6-7,9,11,13,17H,1,8,10H2,2-5H3
InChI Key WKCHNXVWJKIODW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24O4
Molecular Weight 268.35 g/mol
Exact Mass 268.16745924 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(5-Ethenyl-5-methyloxolan-2-yl)-6-hydroperoxy-6-methylhept-4-en-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9449 94.49%
Caco-2 - 0.5165 51.65%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5422 54.22%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.9201 92.01%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.8061 80.61%
P-glycoprotein inhibitior - 0.8809 88.09%
P-glycoprotein substrate - 0.8698 86.98%
CYP3A4 substrate + 0.6371 63.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.6933 69.33%
CYP2C9 inhibition - 0.7500 75.00%
CYP2C19 inhibition - 0.7492 74.92%
CYP2D6 inhibition - 0.9291 92.91%
CYP1A2 inhibition - 0.7152 71.52%
CYP2C8 inhibition - 0.7280 72.80%
CYP inhibitory promiscuity - 0.8925 89.25%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6828 68.28%
Carcinogenicity (trinary) Non-required 0.5622 56.22%
Eye corrosion - 0.8558 85.58%
Eye irritation - 0.9162 91.62%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.8394 83.94%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6765 67.65%
Micronuclear - 0.9000 90.00%
Hepatotoxicity + 0.5072 50.72%
skin sensitisation + 0.4840 48.40%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity - 0.6444 64.44%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity + 0.5679 56.79%
Acute Oral Toxicity (c) III 0.6161 61.61%
Estrogen receptor binding + 0.6084 60.84%
Androgen receptor binding - 0.6955 69.55%
Thyroid receptor binding - 0.5149 51.49%
Glucocorticoid receptor binding + 0.6883 68.83%
Aromatase binding + 0.5230 52.30%
PPAR gamma - 0.6364 63.64%
Honey bee toxicity - 0.7398 73.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7500 75.00%
Fish aquatic toxicity + 0.8315 83.15%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.76% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.45% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.12% 96.09%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 89.23% 97.47%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.45% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 87.85% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.60% 93.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.55% 95.71%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.10% 96.61%
CHEMBL4246 P42680 Tyrosine-protein kinase TEC 86.02% 82.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.97% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.69% 91.07%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.75% 96.47%
CHEMBL233 P35372 Mu opioid receptor 84.39% 97.93%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.98% 85.31%
CHEMBL5251 Q06187 Tyrosine-protein kinase BTK 83.89% 98.51%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.39% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.94% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.89% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.73% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.44% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.01% 97.09%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 81.94% 92.78%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.24% 93.04%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 80.09% 100.00%
CHEMBL5028 O14672 ADAM10 80.02% 97.50%

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.
Artemisia abrotanum
Artemisia judaica
Tanacetum vulgare

Cross-Links

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PubChem 78410102
LOTUS LTS0214053
wikiData Q105307216