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Paenibacterin

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 4b12a290-9c6d-4111-a22a-8329359c22ff
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(2S)-5-amino-1-[[(2S)-1-[[(3S,6S,9S,12S,15S,18S,21S,22R,25S,28S,31S,34S)-9,28-bis(4-aminobutyl)-18-(3-aminopropyl)-3,25-bis[(2S)-butan-2-yl]-6,15-bis(hydroxymethyl)-22-methyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-23-oxa-1,4,7,10,13,16,19,26,29,32-decazabicyclo[32.3.0]heptatriacontan-21-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C79H145N17O17/c1-13-16-17-18-19-20-21-22-23-24-25-26-39-60(99)84-53(36-31-42-82)69(102)90-63(49(8)9)76(109)95-66-52(12)113-79(112)65(51(11)15-3)94-70(103)55(35-28-30-41-81)86-75(108)62(48(6)7)92-73(106)59-38-33-44-96(59)78(111)64(50(10)14-2)93-72(105)58(46-98)89-67(100)54(34-27-29-40-80)85-74(107)61(47(4)5)91-71(104)57(45-97)88-68(101)56(37-32-43-83)87-77(66)110/h47-59,61-66,97-98H,13-46,80-83H2,1-12H3,(H,84,99)(H,85,107)(H,86,108)(H,87,110)(H,88,101)(H,89,100)(H,90,102)(H,91,104)(H,92,106)(H,93,105)(H,94,103)(H,95,109)/t50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,61-,62-,63-,64-,65-,66-/m0/s1
InChI Key GZPVAWHDCVFCAB-APSGCZIASA-N
Popularity 9 references in papers

Physical and Chemical Properties

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Molecular Formula C79H145N17O17
Molecular Weight 1605.10 g/mol
Exact Mass 1604.10043622 g/mol
Topological Polar Surface Area (TPSA) 540.00 Ų
XlogP 6.60

Synonyms

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RefChem:928487
DTXSID201055553
1400801-10-6
fatty acyl-ornithyl-valyl-threonyl-ornithyl-seryl-valyl-lysyl-seryl-isoleucyl-prolyl-valyl-lysyl-isoleucine
FA-Orn-Val-Thr-Orn-Ser-Val-Lys-Ser-Ile-Pro-Val-Lys-Ile
N-((2S)-5-amino-1-(((2S)-1-(((3S,6S,9S,12S,15S,18S,21S,22R,25S,28S,31S,34S)-9,28-bis(4-aminobutyl)-18-(3-aminopropyl)-3,25-bis((2S)-butan-2-yl)-6,15-bis(hydroxymethyl)-22-methyl-2,5,8,11,14,17,20,24,27,30,33-undecaoxo-12,31-di(propan-2-yl)-23-oxa-1,4,7,10,13,16,19,26,29,32-decazabicyclo(32.3.0)heptatriacontan-21-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)pentadecanamide
SCHEMBL29385856
CHEBI:219957

2D Structure

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2D Structure of Paenibacterin

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 99.68% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.49% 99.17%
CHEMBL3837 P07711 Cathepsin L 98.42% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.88% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.25% 91.11%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.18% 98.33%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 97.16% 96.11%
CHEMBL325 Q13547 Histone deacetylase 1 97.08% 95.92%
CHEMBL230 P35354 Cyclooxygenase-2 96.62% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.37% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 95.76% 92.97%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 95.47% 95.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.25% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.63% 94.45%
CHEMBL4072 P07858 Cathepsin B 94.58% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.55% 94.66%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.36% 90.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.35% 93.56%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.71% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.45% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.32% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.02% 96.90%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.00% 98.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.11% 97.25%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.09% 94.80%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.65% 93.00%
CHEMBL3468 P55210 Caspase-7 90.39% 95.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.91% 95.56%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.61% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.47% 89.50%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.36% 96.31%
CHEMBL2514 O95665 Neurotensin receptor 2 88.13% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.13% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.11% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.92% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.05% 93.03%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.94% 97.29%
CHEMBL4581 P52732 Kinesin-like protein 1 85.85% 93.18%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.30% 92.88%
CHEMBL4374 Q9Y5X4 Photoreceptor-specific nuclear receptor 84.79% 85.00%
CHEMBL4801 P29466 Caspase-1 84.50% 96.85%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.22% 96.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 84.13% 90.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.10% 99.23%
CHEMBL1801 P00747 Plasminogen 83.91% 92.44%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.85% 92.86%
CHEMBL217 P14416 Dopamine D2 receptor 83.19% 95.62%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 82.62% 98.94%
CHEMBL2443 P49862 Kallikrein 7 82.55% 94.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.35% 92.50%
CHEMBL3691 Q13822 Autotaxin 82.20% 96.39%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.10% 95.83%
CHEMBL1902 P62942 FK506-binding protein 1A 82.02% 97.05%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.00% 91.03%
CHEMBL220 P22303 Acetylcholinesterase 81.99% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.78% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.48% 97.47%

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 78319277
LOTUS LTS0195139
wikiData Q105024506