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(4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

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 b53d9de0-7c84-4667-92bf-9e4488981524
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H95N9O16/c1-13-15-16-17-18-19-34(66)25-41(67)55-36(22-28(3)4)47(71)56-35(20-21-42(68)69)46(70)63-45-33(12)79-54(78)44(32(11)14-2)62-51(75)40(27-65)60-48(72)37(23-29(5)6)57-50(74)39(26-64)59-49(73)38(24-30(7)8)58-52(76)43(31(9)10)61-53(45)77/h28-40,43-45,64-66H,13-27H2,1-12H3,(H,55,67)(H,56,71)(H,57,74)(H,58,76)(H,59,73)(H,60,72)(H,61,77)(H,62,75)(H,63,70)(H,68,69)/t32-,33+,34-,35+,36-,37-,38-,39+,40+,43+,44-,45+/m0/s1
InChI Key QYEWAEAWMXRMHB-LCADWGHVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H95N9O16
Molecular Weight 1126.40 g/mol
Exact Mass 1125.68967798 g/mol
Topological Polar Surface Area (TPSA) 386.00 Ų
XlogP 5.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4R)-5-[[(3S,6R,9S,12R,15S,18R,21R,22R)-3-[(2S)-butan-2-yl]-6,12-bis(hydroxymethyl)-22-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-18-propan-2-yl-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]amino]-4-[[(2S)-2-[[(3S)-3-hydroxydecanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoic acid

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 99.81% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.07% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 98.14% 93.56%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.94% 92.08%
CHEMBL4801 P29466 Caspase-1 96.73% 96.85%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.13% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.68% 96.90%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.60% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 94.45% 89.63%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.20% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.09% 90.08%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 92.02% 96.00%
CHEMBL3468 P55210 Caspase-7 91.81% 95.68%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.09% 97.29%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.73% 91.81%
CHEMBL1255126 O15151 Protein Mdm4 90.52% 90.20%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.23% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 89.61% 95.00%
CHEMBL3776 Q14790 Caspase-8 89.60% 97.06%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.79% 89.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 88.38% 97.23%
CHEMBL221 P23219 Cyclooxygenase-1 88.22% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.08% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.01% 97.14%
CHEMBL1949 P62937 Cyclophilin A 86.41% 98.57%
CHEMBL1937 Q92769 Histone deacetylase 2 85.53% 94.75%
CHEMBL4662 P28074 Proteasome Macropain subunit MB1 85.25% 93.85%
CHEMBL5255 O00206 Toll-like receptor 4 85.16% 92.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.53% 99.23%
CHEMBL2514 O95665 Neurotensin receptor 2 84.43% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 84.42% 98.10%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 83.95% 92.32%
CHEMBL236 P41143 Delta opioid receptor 83.71% 99.35%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.69% 94.66%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 83.61% 96.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.51% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.50% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.89% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 82.73% 91.19%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.70% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.45% 97.64%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.29% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.11% 97.09%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.83% 90.24%
CHEMBL1801 P00747 Plasminogen 81.73% 92.44%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 81.62% 85.00%
CHEMBL299 P17252 Protein kinase C alpha 80.71% 98.03%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 80.29% 98.33%

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 162936521
LOTUS LTS0098543
wikiData Q105182758