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19,22-Di(butan-2-yl)-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-6-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone

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 257e6653-8f93-4f68-ae40-42e1d60d921f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 19,22-di(butan-2-yl)-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-6-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone
SMILES (Canonical) CCCCCC1CC(=O)NC(C(=O)NC(=CC)C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)C(C)CC)C(C)CC)CC(C)C)CC3=CC=C(C=C3)O)CCO)O)CO
SMILES (Isomeric) CCCCCC1CC(=O)NC(C(=O)NC(=CC)C(=O)N2CC(CC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N1)CC(C)C)C(C)CC)C(C)CC)CC(C)C)CC3=CC=C(C=C3)O)CCO)O)CO
InChI InChI=1S/C59H95N11O15/c1-11-15-16-17-37-27-47(75)62-45(31-72)55(81)63-40(14-4)59(85)70-30-39(74)28-46(70)56(82)64-41(22-23-71)52(78)66-44(26-36-18-20-38(73)21-19-36)53(79)65-43(25-33(7)8)54(80)68-50(35(10)13-3)58(84)69-49(34(9)12-2)57(83)67-42(24-32(5)6)51(77)60-29-48(76)61-37/h14,18-21,32-35,37,39,41-46,49-50,71-74H,11-13,15-17,22-31H2,1-10H3,(H,60,77)(H,61,76)(H,62,75)(H,63,81)(H,64,82)(H,65,79)(H,66,78)(H,67,83)(H,68,80)(H,69,84)
InChI Key UCGPFEODLDUNCV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C59H95N11O15
Molecular Weight 1198.40 g/mol
Exact Mass 1197.70091137 g/mol
Topological Polar Surface Area (TPSA) 392.00 Ų
XlogP 3.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 19,22-Di(butan-2-yl)-3-ethylidene-36-hydroxy-31-(2-hydroxyethyl)-6-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-16,25-bis(2-methylpropyl)-10-pentyl-1,4,7,11,14,17,20,23,26,29,32-undecazabicyclo[32.3.0]heptatriacontane-2,5,8,12,15,18,21,24,27,30,33-undecone

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 99.78% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.34% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.98% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.42% 90.08%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.31% 97.29%
CHEMBL4040 P28482 MAP kinase ERK2 97.17% 83.82%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 96.37% 90.93%
CHEMBL226 P30542 Adenosine A1 receptor 96.33% 95.93%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.46% 82.38%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.38% 92.86%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.15% 91.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 93.94% 100.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.75% 97.64%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 93.53% 96.69%
CHEMBL242 Q92731 Estrogen receptor beta 93.03% 98.35%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 92.88% 92.97%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.45% 90.71%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.80% 88.56%
CHEMBL2996 Q05655 Protein kinase C delta 91.75% 97.79%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 91.62% 99.09%
CHEMBL1937 Q92769 Histone deacetylase 2 91.59% 94.75%
CHEMBL299 P17252 Protein kinase C alpha 91.41% 98.03%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.36% 96.90%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.32% 85.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.78% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.49% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.42% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.34% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.79% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.49% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.32% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.06% 95.89%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.02% 93.10%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.49% 92.88%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.88% 89.67%
CHEMBL4616 Q92847 Ghrelin receptor 84.87% 92.00%
CHEMBL1902 P62942 FK506-binding protein 1A 84.20% 97.05%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 83.25% 90.24%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 82.85% 94.36%
CHEMBL217 P14416 Dopamine D2 receptor 82.29% 95.62%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.79% 95.50%
CHEMBL4071 P08311 Cathepsin G 80.68% 94.64%
CHEMBL2535 P11166 Glucose transporter 80.04% 98.75%

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 85356746
LOTUS LTS0226794
wikiData Q104198048