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(2S)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

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 1c861201-eb97-46a6-a9a4-2077e470b53f
Taxonomy Organic Polymers > Polypeptides
IUPAC Name (2S)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C69H93N13O12/c1-41(2)34-47(60(85)73-48(59(84)72-40-57(70)83)36-44-20-10-7-11-21-44)74-62(87)54-27-17-31-80(54)68(93)52-39-71-50(35-42(3)4)66(91)79-30-16-26-53(79)63(88)75-49(37-45-22-12-8-13-23-45)61(86)76-51(38-46-24-14-9-15-25-46)67(92)82-33-19-29-56(82)69(94)81-32-18-28-55(81)64(89)78-58(43(5)6)65(90)77-52/h7-15,20-25,39,41-43,47-51,53-56,58,71H,16-19,26-38,40H2,1-6H3,(H2,70,83)(H,72,84)(H,73,85)(H,74,87)(H,75,88)(H,76,86)(H,77,90)(H,78,89)/b52-39-/t47-,48-,49-,50-,51-,53-,54-,55-,56-,58-/m0/s1
InChI Key HWQULRVIQHVGGE-HREULXOHSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C69H93N13O12
Molecular Weight 1296.60 g/mol
Exact Mass 1295.70666545 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 5.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carboxamide

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 99.98% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.82% 90.17%
CHEMBL3837 P07711 Cathepsin L 99.69% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.35% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.24% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 97.22% 97.14%
CHEMBL230 P35354 Cyclooxygenase-2 97.14% 89.63%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.08% 98.33%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 96.67% 98.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.86% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.82% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 95.56% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.51% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.11% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.55% 96.47%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.49% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.11% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.08% 93.03%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.87% 91.11%
CHEMBL1801 P00747 Plasminogen 93.80% 92.44%
CHEMBL2514 O95665 Neurotensin receptor 2 93.76% 100.00%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 92.85% 96.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.49% 95.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.02% 88.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.00% 82.69%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.55% 91.81%
CHEMBL333 P08253 Matrix metalloproteinase-2 90.26% 96.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.74% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.47% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.99% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.76% 95.89%
CHEMBL4123 P30989 Neurotensin receptor 1 88.41% 96.67%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 88.33% 97.79%
CHEMBL3729 P22748 Carbonic anhydrase IV 88.09% 99.23%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 87.98% 96.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.59% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 87.42% 91.19%
CHEMBL4208 P20618 Proteasome component C5 85.74% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.25% 95.89%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 84.99% 88.42%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.57% 83.10%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.58% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 82.28% 90.20%
CHEMBL5028 O14672 ADAM10 81.72% 97.50%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.25% 85.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.94% 85.14%

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 122183788
LOTUS LTS0176125
wikiData Q105034791