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(E,7R)-N-[(2R)-2-[(1R,6R)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-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 ed5207a9-e772-482e-9dbc-b8cd4a47aed4
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
IUPAC Name (E,7R)-N-[(2R)-2-[(1R,6R)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H39NO5/c1-5-6-8-11-18(28-3)12-9-7-10-13-21(26)24-16-20(29-4)22-19(25)15-14-17(2)23(22)27/h7,9,14,18-20,22,25H,5-6,8,10-13,15-16H2,1-4H3,(H,24,26)/b9-7+/t18-,19-,20+,22-/m1/s1
InChI Key CERISUFCIISKED-PRSODLCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H39NO5
Molecular Weight 409.60 g/mol
Exact Mass 409.28282334 g/mol
Topological Polar Surface Area (TPSA) 84.90 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,7R)-N-[(2R)-2-[(1R,6R)-6-hydroxy-3-methyl-2-oxocyclohex-3-en-1-yl]-2-methoxyethyl]-7-methoxydodec-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 + 0.9719 97.19%
Caco-2 - 0.6382 63.82%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8485 84.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8385 83.85%
OATP1B3 inhibitior + 0.9307 93.07%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5791 57.91%
BSEP inhibitior - 0.5306 53.06%
P-glycoprotein inhibitior + 0.5811 58.11%
P-glycoprotein substrate + 0.5585 55.85%
CYP3A4 substrate + 0.6525 65.25%
CYP2C9 substrate - 0.8024 80.24%
CYP2D6 substrate - 0.8867 88.67%
CYP3A4 inhibition + 0.6032 60.32%
CYP2C9 inhibition - 0.8013 80.13%
CYP2C19 inhibition - 0.7776 77.76%
CYP2D6 inhibition - 0.6450 64.50%
CYP1A2 inhibition - 0.7242 72.42%
CYP2C8 inhibition - 0.6862 68.62%
CYP inhibitory promiscuity - 0.8622 86.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8843 88.43%
Carcinogenicity (trinary) Non-required 0.6640 66.40%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.7575 75.75%
Skin corrosion - 0.9557 95.57%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8614 86.14%
Micronuclear - 0.5400 54.00%
Hepatotoxicity - 0.5959 59.59%
skin sensitisation - 0.8952 89.52%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6608 66.08%
Acute Oral Toxicity (c) III 0.6009 60.09%
Estrogen receptor binding + 0.5578 55.78%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding - 0.5146 51.46%
Glucocorticoid receptor binding + 0.6080 60.80%
Aromatase binding - 0.5955 59.55%
PPAR gamma - 0.6320 63.20%
Honey bee toxicity - 0.8706 87.06%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6463 64.63%
Fish aquatic toxicity + 0.8270 82.70%

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 98.48% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.94% 99.17%
CHEMBL240 Q12809 HERG 94.74% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.05% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 93.88% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.29% 97.29%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.02% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.69% 90.71%
CHEMBL230 P35354 Cyclooxygenase-2 91.20% 89.63%
CHEMBL5255 O00206 Toll-like receptor 4 89.96% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 89.31% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.12% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.84% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.92% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.04% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.93% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.53% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 83.26% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.29% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.12% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.88% 94.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.63% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.40% 85.31%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.21% 97.25%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.69% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 22297617
LOTUS LTS0108430
wikiData Q104955988