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N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide

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 0c7cefe4-a17c-42e9-9408-a79857f802d5
Taxonomy Organic Polymers > Polypeptides
IUPAC Name N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H96N16O13/c1-26(2)11-9-10-12-38(70)58-31(13-19-52)46(75)67-41(30(8)69)51(80)63-34(16-22-55)43(72)61-36-18-24-57-49(78)40(29(7)68)66-47(76)35(17-23-56)60-42(71)33(15-21-54)62-50(79)39(28(5)6)65-48(77)37(25-27(3)4)64-44(73)32(14-20-53)59-45(36)74/h26-37,39-41,68-69H,9-25,52-56H2,1-8H3,(H,57,78)(H,58,70)(H,59,74)(H,60,71)(H,61,72)(H,62,79)(H,63,80)(H,64,73)(H,65,77)(H,66,76)(H,67,75)
InChI Key KSIYYZMOCJECOE-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C51H96N16O13
Molecular Weight 1141.40 g/mol
Exact Mass 1140.73427718 g/mol
Topological Polar Surface Area (TPSA) 491.00 Ų
XlogP -3.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4-amino-1-[[1-[[4-amino-1-oxo-1-[[6,9,18-tris(2-aminoethyl)-3-(1-hydroxyethyl)-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-12-propan-2-yl-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methylheptanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.41% 98.95%
CHEMBL2094135 Q96BI3 Gamma-secretase 98.72% 98.05%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.92% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL3837 P07711 Cathepsin L 97.62% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 97.01% 94.45%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.71% 94.45%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 96.27% 96.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.15% 99.17%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.02% 88.42%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 95.24% 97.23%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.92% 98.33%
CHEMBL226 P30542 Adenosine A1 receptor 94.34% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.05% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.83% 96.47%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 93.65% 95.20%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 92.55% 94.55%
CHEMBL4302 P08183 P-glycoprotein 1 92.11% 92.98%
CHEMBL222 P23975 Norepinephrine transporter 91.87% 96.06%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 91.71% 95.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.65% 94.66%
CHEMBL4581 P52732 Kinesin-like protein 1 91.24% 93.18%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 91.15% 95.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.55% 95.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 89.12% 98.24%
CHEMBL1075317 P61964 WD repeat-containing protein 5 89.05% 96.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.42% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.27% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.17% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.09% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 87.63% 94.75%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 87.62% 98.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.45% 89.50%
CHEMBL2514 O95665 Neurotensin receptor 2 86.56% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.48% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.38% 93.03%
CHEMBL3524 P56524 Histone deacetylase 4 86.23% 92.97%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.19% 91.03%
CHEMBL1801 P00747 Plasminogen 83.92% 92.44%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.82% 82.86%
CHEMBL299 P17252 Protein kinase C alpha 83.43% 98.03%
CHEMBL5255 O00206 Toll-like receptor 4 83.14% 92.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.67% 93.56%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.53% 90.24%
CHEMBL259 P32245 Melanocortin receptor 4 82.31% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.30% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.72% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.25% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.24% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.16% 97.25%

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 139584735
LOTUS LTS0051689
wikiData Q105145439