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(2S)-N-[(2R,5R,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide

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 c01a6332-2af0-40d5-984e-6987d0aafbeb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-N-[(2R,5R,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H79N9O17/c1-9-28(4)43-54(78)80-30(6)44(61-47(71)36(20-22-41(55)68)56-46(70)35(57-50(74)40(67)26-64)19-14-31-10-15-33(66)16-11-31)51(75)59-38(24-27(2)3)48(72)58-37-21-23-42(69)63(52(37)76)45(29(5)65)53(77)62(7)39(49(73)60-43)25-32-12-17-34(79-8)18-13-32/h10-13,15-18,27-30,35-40,42-45,64-67,69H,9,14,19-26H2,1-8H3,(H2,55,68)(H,56,70)(H,57,74)(H,58,72)(H,59,75)(H,60,73)(H,61,71)/t28-,29-,30+,35-,36-,37-,38-,39+,40+,42+,43-,44-,45+/m0/s1
InChI Key WABVJCPIKZSXJF-CWNSZFERSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C54H79N9O17
Molecular Weight 1126.30 g/mol
Exact Mass 1125.55939209 g/mol
Topological Polar Surface Area (TPSA) 395.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2R,5R,8S,11R,12S,15S,18S,21R)-8-[(2S)-butan-2-yl]-21-hydroxy-2-[(1S)-1-hydroxyethyl]-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-[[(2S)-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]pentanediamide

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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.57% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.56% 83.82%
CHEMBL3837 P07711 Cathepsin L 98.96% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 98.33% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.27% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.36% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.74% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.93% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.42% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.79% 97.14%
CHEMBL4588 P22894 Matrix metalloproteinase 8 93.68% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.49% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.11% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.29% 93.56%
CHEMBL2000 P03952 Plasma kallikrein 91.09% 93.92%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.62% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 90.23% 91.19%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 89.42% 100.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.13% 98.05%
CHEMBL4072 P07858 Cathepsin B 88.92% 93.67%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 88.36% 95.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.63% 85.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.17% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.47% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.92% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 85.91% 98.59%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.72% 92.32%
CHEMBL1801 P00747 Plasminogen 85.49% 92.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.75% 89.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.66% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 83.97% 98.00%
CHEMBL1949 P62937 Cyclophilin A 83.66% 98.57%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 83.49% 82.86%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.67% 95.71%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 82.55% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.51% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.29% 100.00%
CHEMBL2535 P11166 Glucose transporter 82.20% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.87% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.62% 97.25%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.61% 90.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.55% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.49% 90.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.23% 96.31%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 81.07% 88.42%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.48% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.20% 94.00%
CHEMBL2514 O95665 Neurotensin receptor 2 80.10% 100.00%

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 163008650
LOTUS LTS0037344
wikiData Q105300108