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Nodulapeptin 915a

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 232a8e77-d692-49d2-a277-cc67f3081e45
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[[6-[2-(4-hydroxyphenyl)ethyl]-7-methyl-3-(2-methylsulfanylethyl)-12-(2-methylsulfinylethyl)-2,5,8,11,14-pentaoxo-9-(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCSC
SMILES (Isomeric) CCC(C)C(C(=O)O)NC(=O)NC1CCCCNC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(NC1=O)CCS(=O)C)CCC2=CC=CC=C2)C)CCC3=CC=C(C=C3)O)CCSC
InChI InChI=1S/C44H65N7O10S2/c1-6-28(2)37(43(58)59)50-44(60)49-32-14-10-11-25-45-38(53)33(23-26-62-4)47-41(56)36(22-18-30-15-19-31(52)20-16-30)51(3)42(57)35(21-17-29-12-8-7-9-13-29)48-40(55)34(46-39(32)54)24-27-63(5)61/h7-9,12-13,15-16,19-20,28,32-37,52H,6,10-11,14,17-18,21-27H2,1-5H3,(H,45,53)(H,46,54)(H,47,56)(H,48,55)(H,58,59)(H2,49,50,60)
InChI Key RWDXZSMHFBIDLH-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H65N7O10S2
Molecular Weight 916.20 g/mol
Exact Mass 915.42343364 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 3.30

Synonyms

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DTXSID801334058

2D Structure

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2D Structure of Nodulapeptin 915a

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 99.91% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.00% 96.09%
CHEMBL268 P43235 Cathepsin K 96.06% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 95.57% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.25% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.10% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.85% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.85% 90.08%
CHEMBL4072 P07858 Cathepsin B 91.49% 93.67%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.10% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.23% 97.64%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.84% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.69% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.45% 94.62%
CHEMBL204 P00734 Thrombin 87.63% 96.01%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.31% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 86.57% 90.65%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.05% 95.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.04% 93.03%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.75% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.87% 95.89%
CHEMBL4208 P20618 Proteasome component C5 82.85% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.76% 97.14%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 82.47% 92.67%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.40% 99.17%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 81.74% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.94% 97.25%
CHEMBL2514 O95665 Neurotensin receptor 2 80.76% 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 146684747
LOTUS LTS0057786
wikiData Q104203257