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A-54145 C

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 4d527e36-c83f-4602-a257-f4a464c3eb7a
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-5-[[(2S,3R)-4-amino-1-[[(3S,6S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-6-[(2R)-1-carboxypropan-2-yl]-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H111N17O27/c1-10-35(4)19-13-11-12-14-23-48(92)80-44(28-39-31-77-41-21-16-15-20-40(39)41)65(106)83-43(24-25-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(7)117-73(115)54(34(2)3)85-69(110)55(36(5)27-52(97)98)86-67(108)45(29-47(75)91)81-49(93)32-78-68(109)58(60(116-9)72(113)114)89-63(104)42(22-17-18-26-74)82-66(107)46(30-53(99)100)84-62(103)37(6)79-50(94)33-90(8)71(56)112/h15-16,20-21,31,34-38,42-46,54-60,77,101H,10-14,17-19,22-30,32-33,74H2,1-9H3,(H2,75,91)(H2,76,102)(H,78,109)(H,79,94)(H,80,92)(H,81,93)(H,82,107)(H,83,106)(H,84,103)(H,85,110)(H,86,108)(H,87,111)(H,88,105)(H,89,104)(H,95,96)(H,97,98)(H,99,100)(H,113,114)/t35?,36-,37+,38-,42-,43-,44+,45-,46+,54+,55+,56+,57+,58+,59-,60-/m1/s1
InChI Key SYMDORIRMMYSCZ-DVFHJVSTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C73H111N17O27
Molecular Weight 1658.80 g/mol
Exact Mass 1657.78353133 g/mol
Topological Polar Surface Area (TPSA) 702.00 Ų
XlogP -4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of A-54145 C

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 99.84% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.44% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.36% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.92% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.07% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.19% 95.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.29% 96.11%
CHEMBL1255126 O15151 Protein Mdm4 95.25% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.20% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.88% 97.64%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.86% 98.05%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.64% 90.08%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.38% 88.42%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 93.29% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.37% 97.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.03% 91.81%
CHEMBL1949 P62937 Cyclophilin A 92.00% 98.57%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.51% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.24% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.16% 93.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.02% 98.33%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.67% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.59% 89.62%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.54% 82.38%
CHEMBL1937 Q92769 Histone deacetylase 2 90.22% 94.75%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 90.13% 96.28%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.10% 93.99%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.85% 96.90%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 89.52% 92.32%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.17% 89.50%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 88.55% 96.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.22% 88.56%
CHEMBL2535 P11166 Glucose transporter 87.68% 98.75%
CHEMBL4801 P29466 Caspase-1 86.34% 96.85%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.20% 97.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.13% 96.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.08% 94.66%
CHEMBL4040 P28482 MAP kinase ERK2 85.76% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.57% 86.33%
CHEMBL4071 P08311 Cathepsin G 85.20% 94.64%
CHEMBL1781 P11387 DNA topoisomerase I 84.77% 97.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.66% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.52% 89.00%
CHEMBL4581 P52732 Kinesin-like protein 1 84.16% 93.18%
CHEMBL3776 Q14790 Caspase-8 83.39% 97.06%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.82% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.07% 99.15%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.35% 97.21%
CHEMBL255 P29275 Adenosine A2b receptor 80.46% 98.59%

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 132521889
LOTUS LTS0083103
wikiData Q105263646