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(E,6R)-N-[(3S,7S,10S)-3-[(2S)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methyloct-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 a44ad379-d2b9-477d-b6af-de6cd4087775
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (E,6R)-N-[(3S,7S,10S)-3-[(2S)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methyloct-2-enamide
SMILES (Canonical) CCC(C)CCC=CC(=O)NC1CCCNC(=O)C(NC(=O)C(=O)C(NC1=O)C)C(C)CC
SMILES (Isomeric) CC[C@@H](C)CC/C=C/C(=O)N[C@H]1CCCNC(=O)[C@@H](NC(=O)C(=O)[C@@H](NC1=O)C)[C@@H](C)CC
InChI InChI=1S/C24H40N4O5/c1-6-15(3)11-8-9-13-19(29)27-18-12-10-14-25-23(32)20(16(4)7-2)28-24(33)21(30)17(5)26-22(18)31/h9,13,15-18,20H,6-8,10-12,14H2,1-5H3,(H,25,32)(H,26,31)(H,27,29)(H,28,33)/b13-9+/t15-,16+,17+,18+,20+/m1/s1
InChI Key VABXDMBWWDFQRS-COIIMPPYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H40N4O5
Molecular Weight 464.60 g/mol
Exact Mass 464.29987039 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,6R)-N-[(3S,7S,10S)-3-[(2S)-butan-2-yl]-7-methyl-2,5,6,9-tetraoxo-1,4,8-triazacyclotridec-10-yl]-6-methyloct-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 + 0.7537 75.37%
Caco-2 - 0.7566 75.66%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Nucleus 0.3592 35.92%
OATP2B1 inhibitior - 0.8604 86.04%
OATP1B1 inhibitior + 0.8676 86.76%
OATP1B3 inhibitior + 0.9211 92.11%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.5886 58.86%
P-glycoprotein inhibitior + 0.6825 68.25%
P-glycoprotein substrate + 0.7165 71.65%
CYP3A4 substrate + 0.6234 62.34%
CYP2C9 substrate - 0.8176 81.76%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.8173 81.73%
CYP2C9 inhibition - 0.8448 84.48%
CYP2C19 inhibition - 0.8280 82.80%
CYP2D6 inhibition - 0.9155 91.55%
CYP1A2 inhibition - 0.8829 88.29%
CYP2C8 inhibition - 0.7031 70.31%
CYP inhibitory promiscuity - 0.9090 90.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6462 64.62%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9682 96.82%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9255 92.55%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7334 73.34%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8611 86.11%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.4776 47.76%
Acute Oral Toxicity (c) III 0.6914 69.14%
Estrogen receptor binding - 0.4752 47.52%
Androgen receptor binding - 0.4915 49.15%
Thyroid receptor binding + 0.5250 52.50%
Glucocorticoid receptor binding - 0.4738 47.38%
Aromatase binding - 0.4899 48.99%
PPAR gamma + 0.5880 58.80%
Honey bee toxicity - 0.8757 87.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity - 0.4079 40.79%

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 97.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.82% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.62% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.41% 89.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.17% 96.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.65% 90.08%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.96% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.42% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.82% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.36% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.18% 93.56%
CHEMBL1937 Q92769 Histone deacetylase 2 87.18% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.15% 93.03%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.29% 94.33%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.77% 91.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.11% 92.88%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.84% 95.00%
CHEMBL268 P43235 Cathepsin K 84.33% 96.85%
CHEMBL255 P29275 Adenosine A2b receptor 84.23% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.18% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.09% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.41% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.39% 94.45%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.23% 89.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.74% 92.50%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.61% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.38% 100.00%
CHEMBL325 Q13547 Histone deacetylase 1 81.27% 95.92%
CHEMBL4616 Q92847 Ghrelin receptor 81.04% 92.00%
CHEMBL299 P17252 Protein kinase C alpha 80.80% 98.03%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.55% 95.50%
CHEMBL226 P30542 Adenosine A1 receptor 80.42% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.36% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.14% 99.17%

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 163106260
LOTUS LTS0226172
wikiData Q105282604