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Microginin 713B

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 69a4371f-71c4-4233-a992-c5e27dccf4da
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILES (Canonical) CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
SMILES (Isomeric) CCCCCCCC(C(C(=O)NC(CO)C(=O)N1CCCC1C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)O)N
InChI InChI=1S/C36H51N5O10/c1-2-3-4-5-6-8-26(37)31(45)34(48)40-29(21-42)35(49)41-18-7-9-30(41)33(47)38-27(19-22-10-14-24(43)15-11-22)32(46)39-28(36(50)51)20-23-12-16-25(44)17-13-23/h10-17,26-31,42-45H,2-9,18-21,37H2,1H3,(H,38,47)(H,39,46)(H,40,48)(H,50,51)
InChI Key JSVJSIBNAWXLCR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51N5O10
Molecular Weight 713.80 g/mol
Exact Mass 713.36359284 g/mol
Topological Polar Surface Area (TPSA) 252.00 Ų
XlogP 0.10

Synonyms

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2-[[2-[[1-[2-[(3-amino-2-hydroxydecanoyl)amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
2-((2-(((1-(2-((3-amino-1,2-dihydroxydecylidene)amino)-3-hydroxypropanoyl)pyrrolidin-2-yl)(hydroxy)methylidene)amino)-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino)-3-(4-hydroxyphenyl)propanoate
2-((2-((1-(2-((3-amino-2-hydroxydecanoyl)amino)-3-hydroxypropanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-(4-hydroxyphenyl)propanoic acid
2-[(2-{[(1-{2-[(3-amino-1,2-dihydroxydecylidene)amino]-3-hydroxypropanoyl}pyrrolidin-2-yl)(hydroxy)methylidene]amino}-1-hydroxy-3-(4-hydroxyphenyl)propylidene)amino]-3-(4-hydroxyphenyl)propanoate
RefChem:158615
CHEBI:222241
DTXSID601335486
N-(3-Amino-2-hydroxydecanoyl)serylprolyltyrosyltyrosine

2D Structure

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2D Structure of Microginin 713B

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 99.84% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 99.30% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL2514 O95665 Neurotensin receptor 2 98.46% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.08% 93.10%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.69% 91.81%
CHEMBL4123 P30989 Neurotensin receptor 1 97.31% 96.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.86% 98.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.78% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.65% 99.17%
CHEMBL3837 P07711 Cathepsin L 95.51% 96.61%
CHEMBL4040 P28482 MAP kinase ERK2 95.31% 83.82%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 95.11% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 94.07% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.01% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.77% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 93.48% 90.71%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 93.41% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.82% 97.29%
CHEMBL340 P08684 Cytochrome P450 3A4 92.74% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.36% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.12% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.34% 95.89%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.56% 100.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.46% 92.86%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.94% 96.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL233 P35372 Mu opioid receptor 88.83% 97.93%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.32% 93.00%
CHEMBL259 P32245 Melanocortin receptor 4 85.85% 95.38%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.78% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.65% 82.69%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.37% 98.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.25% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.02% 97.14%
CHEMBL2319 P06870 Kallikrein 1 84.41% 90.95%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.77% 95.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.14% 92.08%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.97% 95.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.94% 95.50%
CHEMBL249 P25103 Neurokinin 1 receptor 82.74% 99.17%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.51% 97.23%
CHEMBL237 P41145 Kappa opioid receptor 82.23% 98.10%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 82.19% 97.50%
CHEMBL236 P41143 Delta opioid receptor 81.88% 99.35%
CHEMBL221 P23219 Cyclooxygenase-1 81.43% 90.17%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.85% 98.89%
CHEMBL1873 P00750 Tissue-type plasminogen activator 80.74% 93.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.69% 96.95%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.59% 94.33%

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 146684936
LOTUS LTS0222005
wikiData Q104246246