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(E,6R)-6-methyl-N-[(3R,7S,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]oct-2-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 97ec8f20-25be-4293-9534-b65163e0e1ec
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E,6R)-6-methyl-N-[(3R,7S,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]oct-2-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H38N4O5/c1-6-15(4)10-7-8-12-18(28)26-17-11-9-13-24-22(31)19(14(2)3)27-23(32)20(29)16(5)25-21(17)30/h8,12,14-17,19H,6-7,9-11,13H2,1-5H3,(H,24,31)(H,25,30)(H,26,28)(H,27,32)/b12-8+/t15-,16+,17-,19-/m1/s1
InChI Key AYUSCZXMHKYUPT-CENUULQPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C23H38N4O5
Molecular Weight 450.60 g/mol
Exact Mass 450.28422033 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6R)-6-methyl-N-[(3R,7S,10R)-7-methyl-2,5,6,9-tetraoxo-3-propan-2-yl-1,4,8-triazacyclotridec-10-yl]oct-2-enamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8344 83.44%
Caco-2 - 0.7142 71.42%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Mitochondria 0.3966 39.66%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8669 86.69%
OATP1B3 inhibitior + 0.9173 91.73%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4859 48.59%
P-glycoprotein inhibitior + 0.6587 65.87%
P-glycoprotein substrate + 0.7207 72.07%
CYP3A4 substrate + 0.6140 61.40%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.7436 74.36%
CYP2C9 inhibition - 0.8234 82.34%
CYP2C19 inhibition - 0.8066 80.66%
CYP2D6 inhibition - 0.9115 91.15%
CYP1A2 inhibition - 0.8870 88.70%
CYP2C8 inhibition - 0.6991 69.91%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6457 64.57%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9711 97.11%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9191 91.91%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8524 85.24%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7056 70.56%
Acute Oral Toxicity (c) III 0.6885 68.85%
Estrogen receptor binding - 0.5263 52.63%
Androgen receptor binding - 0.4827 48.27%
Thyroid receptor binding + 0.5494 54.94%
Glucocorticoid receptor binding + 0.5388 53.88%
Aromatase binding + 0.5226 52.26%
PPAR gamma + 0.6145 61.45%
Honey bee toxicity - 0.9027 90.27%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.6815 68.15%

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
CHEMBL2581 P07339 Cathepsin D 97.86% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.16% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.42% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.40% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.82% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.24% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.95% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.60% 95.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.10% 96.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.77% 96.61%
CHEMBL268 P43235 Cathepsin K 87.09% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.99% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 86.62% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.53% 95.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.48% 93.03%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.26% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.88% 92.88%
CHEMBL226 P30542 Adenosine A1 receptor 84.79% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.69% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.49% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.22% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 83.73% 92.50%
CHEMBL255 P29275 Adenosine A2b receptor 83.24% 98.59%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.24% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.42% 89.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.31% 96.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 82.06% 98.24%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.86% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.72% 89.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.37% 95.50%

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.
There are no matching plants.

Cross-Links

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PubChem 163096457
LOTUS LTS0218879
wikiData Q104921392