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A-54145 E

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 8706d21d-eb97-4937-b6d6-aa94b566a553
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)-3-[(2S)-butan-2-yl]-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-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/C74H113N17O27/c1-10-35(3)20-14-12-13-15-24-49(93)81-45(29-40-32-78-42-22-17-16-21-41(40)42)66(107)84-44(25-26-52(96)97)65(106)89-58(60(102)62(77)103)71(112)88-57-39(7)118-74(116)56(36(4)11-2)87-70(111)55(37(5)28-53(98)99)86-68(109)46(30-48(76)92)82-50(94)33-79-69(110)59(61(117-9)73(114)115)90-64(105)43(23-18-19-27-75)83-67(108)47(31-54(100)101)85-63(104)38(6)80-51(95)34-91(8)72(57)113/h16-17,21-22,32,35-39,43-47,55-61,78,102H,10-15,18-20,23-31,33-34,75H2,1-9H3,(H2,76,92)(H2,77,103)(H,79,110)(H,80,95)(H,81,93)(H,82,94)(H,83,108)(H,84,107)(H,85,104)(H,86,109)(H,87,111)(H,88,112)(H,89,106)(H,90,105)(H,96,97)(H,98,99)(H,100,101)(H,114,115)/t35?,36-,37+,38-,39+,43+,44+,45-,46+,47-,55-,56-,57-,58-,59-,60+,61+/m0/s1
InChI Key PULXIWZYVCSTMS-PERFNXGSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C74H113N17O27
Molecular Weight 1672.80 g/mol
Exact Mass 1671.79918140 g/mol
Topological Polar Surface Area (TPSA) 702.00 Ų
XlogP -4.50
Atomic LogP (AlogP) -5.58
H-Bond Acceptor 24
H-Bond Donor 21
Rotatable Bonds 38

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of A-54145 E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6058 60.58%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4976 49.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8090 80.90%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9626 96.26%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8802 88.02%
CYP3A4 substrate + 0.7606 76.06%
CYP2C9 substrate - 0.7932 79.32%
CYP2D6 substrate - 0.8017 80.17%
CYP3A4 inhibition - 0.8048 80.48%
CYP2C9 inhibition - 0.8365 83.65%
CYP2C19 inhibition - 0.8880 88.80%
CYP2D6 inhibition - 0.8978 89.78%
CYP1A2 inhibition - 0.9191 91.91%
CYP2C8 inhibition + 0.8479 84.79%
CYP inhibitory promiscuity - 0.9291 92.91%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5993 59.93%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.8953 89.53%
Skin irritation - 0.7735 77.35%
Skin corrosion - 0.9315 93.15%
Ames mutagenesis - 0.7937 79.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7099 70.99%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6749 67.49%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6267 62.67%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding - 0.5528 55.28%
Androgen receptor binding + 0.7300 73.00%
Thyroid receptor binding + 0.8108 81.08%
Glucocorticoid receptor binding + 0.8463 84.63%
Aromatase binding + 0.8248 82.48%
PPAR gamma + 0.7765 77.65%
Honey bee toxicity - 0.6075 60.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7189 71.89%

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 99.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.40% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.34% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.94% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.19% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.42% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.88% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 94.70% 90.20%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.61% 96.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.38% 88.42%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.04% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.91% 90.08%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.76% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.48% 93.10%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.43% 97.14%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 92.03% 91.81%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.82% 93.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.26% 83.82%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.15% 93.99%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 91.08% 96.28%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.04% 99.23%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.70% 89.62%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.67% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.40% 82.38%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 90.40% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.23% 98.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.56% 94.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.50% 89.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.32% 92.32%
CHEMBL2535 P11166 Glucose transporter 87.87% 98.75%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.80% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.10% 86.33%
CHEMBL4071 P08311 Cathepsin G 86.91% 94.64%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 86.20% 97.23%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.13% 96.00%
CHEMBL1949 P62937 Cyclophilin A 85.97% 98.57%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.88% 96.47%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.52% 94.66%
CHEMBL4801 P29466 Caspase-1 85.42% 96.85%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.60% 88.56%
CHEMBL3776 Q14790 Caspase-8 84.05% 97.06%
CHEMBL1781 P11387 DNA topoisomerase I 83.84% 97.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.79% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.44% 98.59%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.28% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.13% 95.50%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.07% 99.15%
CHEMBL4581 P52732 Kinesin-like protein 1 80.77% 93.18%

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 132472893
LOTUS LTS0234258
wikiData Q105215156