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[(2R,4S,5R)-1-[(6S,9R,10R,13S,19S,22R,25E,28S,31Z,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-[(1S)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate

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 8c84c1fa-6c9f-4c67-ae19-a938320d58fe
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name [(2R,4S,5R)-1-[(6S,9R,10R,13S,19S,22R,25E,28S,31Z,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-[(1S)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+/t41-,45+,48-,49-,50+,51-,52-,53-,54-,55-,56+,57-,60+,61+/m0/s1
InChI Key KAWIJJOWYRPPRV-CNVFYZOQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C72H105N13O20
Molecular Weight 1472.70 g/mol
Exact Mass 1471.75988279 g/mol
Topological Polar Surface Area (TPSA) 493.00 Ų
XlogP 1.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,4S,5R)-1-[(6S,9R,10R,13S,19S,22R,25E,28S,31Z,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-[(1S)-1-hydroxyethyl]-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[acetyl(methyl)amino]-4-methylpentanoate

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 99.75% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.57% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.43% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.36% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.13% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 96.07% 93.00%
CHEMBL3837 P07711 Cathepsin L 96.03% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.59% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 95.35% 95.93%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.00% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.28% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.70% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.45% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 92.32% 97.05%
CHEMBL221 P23219 Cyclooxygenase-1 92.30% 90.17%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.66% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.95% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.40% 89.00%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 88.39% 97.43%
CHEMBL4071 P08311 Cathepsin G 87.31% 94.64%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 86.53% 97.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.46% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.17% 94.66%
CHEMBL1801 P00747 Plasminogen 86.01% 92.44%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.70% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.56% 94.62%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.17% 95.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.94% 82.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.89% 90.71%
CHEMBL2443 P49862 Kallikrein 7 82.32% 94.00%
CHEMBL3524 P56524 Histone deacetylase 4 82.06% 92.97%
CHEMBL228 P31645 Serotonin transporter 81.91% 95.51%
CHEMBL340 P08684 Cytochrome P450 3A4 81.59% 91.19%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.59% 93.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.79% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.04% 99.17%

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 163094748
LOTUS LTS0214796
wikiData Q105138006