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(E)-6-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-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 9787aa4a-151d-478e-b7f7-ddb00d8da867
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E)-6-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-2-enamide
SMILES (Canonical) CC1C(=O)C(=O)NC(C(=O)NCCCC(C(=O)N1)NC(=O)C=CCCC(C)C)CC(C)C
SMILES (Isomeric) CC1C(=O)C(=O)NC(C(=O)NCCCC(C(=O)N1)NC(=O)/C=C/CCC(C)C)CC(C)C
InChI InChI=1S/C23H38N4O5/c1-14(2)9-6-7-11-19(28)26-17-10-8-12-24-21(30)18(13-15(3)4)27-23(32)20(29)16(5)25-22(17)31/h7,11,14-18H,6,8-10,12-13H2,1-5H3,(H,24,30)(H,25,31)(H,26,28)(H,27,32)/b11-7+
InChI Key LUORGXVDSLVJSV-YRNVUSSQSA-N
Popularity 1 reference 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 2.70
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)-6-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]hept-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 + 0.8343 83.43%
Caco-2 - 0.7567 75.67%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Nucleus 0.3828 38.28%
OATP2B1 inhibitior - 0.8578 85.78%
OATP1B1 inhibitior + 0.8707 87.07%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.5933 59.33%
P-glycoprotein inhibitior + 0.6663 66.63%
P-glycoprotein substrate + 0.7266 72.66%
CYP3A4 substrate + 0.6152 61.52%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.8258 82.58%
CYP2C9 inhibition - 0.8416 84.16%
CYP2C19 inhibition - 0.8253 82.53%
CYP2D6 inhibition - 0.9289 92.89%
CYP1A2 inhibition - 0.9115 91.15%
CYP2C8 inhibition - 0.7848 78.48%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6633 66.33%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9694 96.94%
Skin irritation - 0.7570 75.70%
Skin corrosion - 0.9240 92.40%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6443 64.43%
Micronuclear + 0.6900 69.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.8565 85.65%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6629 66.29%
Acute Oral Toxicity (c) III 0.6635 66.35%
Estrogen receptor binding + 0.5910 59.10%
Androgen receptor binding + 0.5524 55.24%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5911 59.11%
Aromatase binding + 0.5743 57.43%
PPAR gamma + 0.6930 69.30%
Honey bee toxicity - 0.8738 87.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.5212 52.12%

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 97.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.51% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.16% 97.25%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.75% 95.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.53% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.39% 96.47%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.36% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.25% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.14% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.68% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 89.01% 94.75%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.44% 95.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.05% 91.03%
CHEMBL226 P30542 Adenosine A1 receptor 86.50% 95.93%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.90% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.55% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.48% 93.56%
CHEMBL1075317 P61964 WD repeat-containing protein 5 84.86% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.22% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.66% 94.45%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.88% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.62% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.25% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.25% 99.17%
CHEMBL4616 Q92847 Ghrelin receptor 81.19% 92.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.74% 90.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.55% 98.24%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.52% 96.61%
CHEMBL5255 O00206 Toll-like receptor 4 80.20% 92.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.13% 97.64%

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 9955433
LOTUS LTS0273213
wikiData Q77420443