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(3S,6S,9S,12S,15S,24S,27S,30S,33R,38R,41S,44S,47S)-33-amino-12,15,27,30-tetrabenzyl-24,44-bis(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26,29,32,40,43,46-tridecahydroxy-3,9-bis(2-hydroxy-2-iminoethyl)-41-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-2-oxo-35,36-dithia-1,4,7,10,13,16,19,22,25,28,31,39,42,45-tetradecazabicyclo[45.3.0]pentaconta-4,7,10,13,16,19,22,25,28,31,39,42,45-tridecaene-38-carboxylic 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 46a43eeb-d2b1-461f-a7c2-424970181f2b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (3S,6S,9S,12S,15S,24S,27S,30S,33R,38R,41S,44S,47S)-33-amino-12,15,27,30-tetrabenzyl-24,44-bis(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26,29,32,40,43,46-tridecahydroxy-3,9-bis(2-hydroxy-2-iminoethyl)-41-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-2-oxo-35,36-dithia-1,4,7,10,13,16,19,22,25,28,31,39,42,45-tetradecazabicyclo[45.3.0]pentaconta-4,7,10,13,16,19,22,25,28,31,39,42,45-tridecaene-38-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C86H111N25O19S2/c87-55-45-131-132-46-66(84(129)130)110-79(124)62(38-52-27-29-54(112)30-28-52)104-74(119)57(25-14-32-96-86(92)93)102-82(127)67-26-15-33-111(67)83(128)65(41-69(89)114)109-80(125)63(39-53-42-94-47-99-53)107-81(126)64(40-68(88)113)108-78(123)61(37-51-22-11-4-12-23-51)105-75(120)58(34-48-16-5-1-6-17-48)100-71(116)44-97-70(115)43-98-73(118)56(24-13-31-95-85(90)91)101-76(121)60(36-50-20-9-3-10-21-50)106-77(122)59(103-72(55)117)35-49-18-7-2-8-19-49/h1-12,16-23,27-30,42,47,55-67,112H,13-15,24-26,31-41,43-46,87H2,(H2,88,113)(H2,89,114)(H,94,99)(H,97,115)(H,98,118)(H,100,116)(H,101,121)(H,102,127)(H,103,117)(H,104,119)(H,105,120)(H,106,122)(H,107,126)(H,108,123)(H,109,125)(H,110,124)(H,129,130)(H4,90,91,95)(H4,92,93,96)/t55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1
InChI Key WFMDWXOIWOMQBA-HFYKIWAVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C86H111N25O19S2
Molecular Weight 1863.10 g/mol
Exact Mass 1861.79294876 g/mol
Topological Polar Surface Area (TPSA) 819.00 Ų
XlogP 1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6S,9S,12S,15S,24S,27S,30S,33R,38R,41S,44S,47S)-33-amino-12,15,27,30-tetrabenzyl-24,44-bis(3-carbamimidamidopropyl)-5,8,11,14,17,20,23,26,29,32,40,43,46-tridecahydroxy-3,9-bis(2-hydroxy-2-iminoethyl)-41-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-2-oxo-35,36-dithia-1,4,7,10,13,16,19,22,25,28,31,39,42,45-tetradecazabicyclo[45.3.0]pentaconta-4,7,10,13,16,19,22,25,28,31,39,42,45-tridecaene-38-carboxylic 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
CHEMBL4040 P28482 MAP kinase ERK2 99.90% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.66% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.24% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.65% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.81% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.17% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.85% 95.00%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 93.17% 81.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.49% 95.89%
CHEMBL217 P14416 Dopamine D2 receptor 91.39% 95.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.52% 85.14%
CHEMBL2535 P11166 Glucose transporter 90.09% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.51% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 89.18% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.78% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.56% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 88.01% 100.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 86.97% 88.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.23% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.06% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.91% 85.00%
CHEMBL261 P00915 Carbonic anhydrase I 85.85% 96.76%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 85.53% 91.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.42% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 85.37% 97.05%
CHEMBL255 P29275 Adenosine A2b receptor 84.69% 98.59%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.54% 82.38%
CHEMBL4447 Q9Y337 Kallikrein 5 84.45% 87.50%
CHEMBL4208 P20618 Proteasome component C5 84.15% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.11% 95.50%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.16% 90.24%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.04% 96.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.02% 93.03%
CHEMBL3891 P07384 Calpain 1 81.97% 93.04%
CHEMBL1628481 P35414 Apelin receptor 81.19% 97.89%
CHEMBL4296013 Q5VWK5 Interleukin-23 receptor 80.10% 88.00%

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 101466149
LOTUS LTS0069156
wikiData Q105304028