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(E,7R)-N-[(Z)-2-chloro-3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 8d3a5221-23c7-41dd-92fd-aff1753723ab
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (E,7R)-N-[(Z)-2-chloro-3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide
SMILES (Canonical) CCCCCCCC(CC=CCCC(=O)N(C)CC(=CC12C(O1)CC=C(C2=O)C)Cl)OC
SMILES (Isomeric) CCCCCCC[C@H](C/C=C/CCC(=O)N(C)C/C(=C/[C@]12[C@H](O1)CC=C(C2=O)C)/Cl)OC
InChI InChI=1S/C26H40ClNO4/c1-5-6-7-8-10-13-22(31-4)14-11-9-12-15-24(29)28(3)19-21(27)18-26-23(32-26)17-16-20(2)25(26)30/h9,11,16,18,22-23H,5-8,10,12-15,17,19H2,1-4H3/b11-9+,21-18-/t22-,23-,26-/m1/s1
InChI Key XJIJYQSUBSXMEX-OPCOABOOSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H40ClNO4
Molecular Weight 466.10 g/mol
Exact Mass 465.2645865 g/mol
Topological Polar Surface Area (TPSA) 59.10 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,7R)-N-[(Z)-2-chloro-3-[(1R,6R)-3-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]prop-2-enyl]-7-methoxy-N-methyltetradec-4-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 - 0.6572 65.72%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5115 51.15%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8379 83.79%
OATP1B3 inhibitior + 0.9363 93.63%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9191 91.91%
P-glycoprotein inhibitior + 0.7864 78.64%
P-glycoprotein substrate + 0.5629 56.29%
CYP3A4 substrate + 0.7209 72.09%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.6631 66.31%
CYP2C9 inhibition - 0.7819 78.19%
CYP2C19 inhibition - 0.6812 68.12%
CYP2D6 inhibition - 0.8704 87.04%
CYP1A2 inhibition - 0.7048 70.48%
CYP2C8 inhibition + 0.5197 51.97%
CYP inhibitory promiscuity - 0.9331 93.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7587 75.87%
Carcinogenicity (trinary) Non-required 0.5337 53.37%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9568 95.68%
Skin irritation - 0.7483 74.83%
Skin corrosion - 0.9104 91.04%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7082 70.82%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.5160 51.60%
skin sensitisation - 0.7949 79.49%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6035 60.35%
Acute Oral Toxicity (c) III 0.5914 59.14%
Estrogen receptor binding + 0.6824 68.24%
Androgen receptor binding + 0.6121 61.21%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6635 66.35%
Aromatase binding - 0.5450 54.50%
PPAR gamma + 0.6161 61.61%
Honey bee toxicity - 0.7490 74.90%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6823 68.23%
Fish aquatic toxicity + 0.9222 92.22%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 96.67% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.13% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.72% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.68% 96.61%
CHEMBL2581 P07339 Cathepsin D 94.81% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.46% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.70% 96.77%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.13% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 92.01% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.96% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.93% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 91.79% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.66% 95.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.99% 96.95%
CHEMBL5255 O00206 Toll-like receptor 4 89.88% 92.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.85% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.89% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.59% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.49% 97.25%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.01% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.48% 96.90%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.94% 94.08%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.95% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.11% 90.71%
CHEMBL2996 Q05655 Protein kinase C delta 82.45% 97.79%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.97% 97.50%
CHEMBL299 P17252 Protein kinase C alpha 81.84% 98.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.69% 97.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.41% 93.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.52% 91.81%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.49% 92.86%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.12% 89.00%

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.
There are no matching plants.

Cross-Links

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PubChem 162899155
LOTUS LTS0265880
wikiData Q105328987