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6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[(2-hydroxy-3-methylpentanoyl)amino]but-2-enoylamino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

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 3f55bbbc-4f3f-4a86-b94f-9b008e088d64
Taxonomy Organic Polymers > Polypeptides
IUPAC Name 6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[(2-hydroxy-3-methylpentanoyl)amino]but-2-enoylamino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C80H142N16O16/c1-20-50(18)66(96-71(103)57(30-27-37-83)86-72(104)58(38-43(4)5)88-68(100)54(22-3)84-80(112)67(99)51(19)21-2)79(111)95-65(49(16)17)78(110)94-64(48(14)15)76(108)87-56(29-24-26-36-82)70(102)93-63(47(12)13)77(109)91-60(40-45(8)9)73(105)85-55(28-23-25-35-81)69(101)90-61(41-52-31-33-53(98)34-32-52)75(107)89-59(39-44(6)7)74(106)92-62(42-97)46(10)11/h22,31-34,43-51,55-67,97-99H,20-21,23-30,35-42,81-83H2,1-19H3,(H,84,112)(H,85,105)(H,86,104)(H,87,108)(H,88,100)(H,89,107)(H,90,101)(H,91,109)(H,92,106)(H,93,102)(H,94,110)(H,95,111)(H,96,103)
InChI Key OUGJGNKKLVPBBE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C80H142N16O16
Molecular Weight 1584.10 g/mol
Exact Mass 1583.07897251 g/mol
Topological Polar Surface Area (TPSA) 517.00 Ų
XlogP 7.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-amino-2-[[2-[[2-[[6-amino-2-[[2-[[2-[[2-[[5-amino-2-[[2-[2-[(2-hydroxy-3-methylpentanoyl)amino]but-2-enoylamino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-[1-[[1-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide

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
CHEMBL3837 P07711 Cathepsin L 99.91% 96.61%
CHEMBL2581 P07339 Cathepsin D 99.86% 98.95%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 97.92% 97.23%
CHEMBL2514 O95665 Neurotensin receptor 2 97.67% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.52% 99.17%
CHEMBL4072 P07858 Cathepsin B 97.38% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 97.36% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 95.86% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.89% 98.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.81% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.39% 97.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.21% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.07% 95.56%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 90.59% 91.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.44% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.27% 97.21%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.68% 93.10%
CHEMBL242 Q92731 Estrogen receptor beta 89.66% 98.35%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 88.96% 85.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.92% 98.33%
CHEMBL1255126 O15151 Protein Mdm4 88.22% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 87.60% 93.18%
CHEMBL301 P24941 Cyclin-dependent kinase 2 87.56% 91.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.97% 96.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.77% 96.90%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.98% 89.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.92% 95.89%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.42% 90.24%
CHEMBL2163183 Q9NXA8 NAD-dependent protein deacylase sirtuin-5, mitochondrial 84.22% 96.53%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.22% 95.50%
CHEMBL4123 P30989 Neurotensin receptor 1 84.21% 96.67%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 83.87% 96.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.72% 96.95%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.82% 98.94%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 82.76% 92.80%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.49% 96.37%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL3308 P55212 Caspase-6 81.32% 97.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.95% 97.09%

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 72586830
LOTUS LTS0226118
wikiData Q105200047