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3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide

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 f6fb8e21-479f-4888-afbd-9e567322776e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)O)CCC5=CC=CC=C5)C(C)O)CO
SMILES (Isomeric) CC[C@@H](C)[C@@H]1C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(C(=O)N[C@@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N4CCCC4C(=O)N1)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)O)CCC5=CC=CC=C5)[C@@H](C)O)CO
InChI InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34-,36?,38-,39+,40?,41+,42+,43?,44+,45?,46?,49-,50+,51?/m1/s1
InChI Key OCPKVHKLLYWOOG-JHJDMXDTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C61H94N12O18
Molecular Weight 1283.50 g/mol
Exact Mass 1282.68090420 g/mol
Topological Polar Surface Area (TPSA) 458.00 Ų
XlogP -0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(3S,12R,19S,25S,28S,31E,34S,37R)-37-[(2R)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.88% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.94% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.47% 94.45%
CHEMBL4071 P08311 Cathepsin G 95.04% 94.64%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.87% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.14% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.79% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.54% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 91.86% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.75% 93.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.41% 94.66%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.29% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 91.25% 95.93%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 90.50% 97.43%
CHEMBL1902 P62942 FK506-binding protein 1A 89.96% 97.05%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.02% 90.71%
CHEMBL1801 P00747 Plasminogen 88.73% 92.44%
CHEMBL2443 P49862 Kallikrein 7 88.71% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.42% 97.14%
CHEMBL333 P08253 Matrix metalloproteinase-2 87.99% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.61% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.88% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.33% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 85.52% 82.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 85.36% 99.18%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.32% 96.47%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.31% 100.00%
CHEMBL228 P31645 Serotonin transporter 82.88% 95.51%
CHEMBL3837 P07711 Cathepsin L 82.63% 96.61%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.48% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.68% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.47% 95.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.08% 82.69%

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 102482907
LOTUS LTS0203522
wikiData Q105189503