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A-54145 B

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 15f066c6-6026-4fb3-b433-a7e00eb67cf2
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)-2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C73H111N17O27/c1-9-11-12-13-14-15-16-24-48(92)80-44(29-39-32-77-41-22-18-17-21-40(39)41)65(106)83-43(25-26-51(95)96)64(105)88-57(59(101)61(76)102)70(111)87-56-38(6)117-73(115)55(35(3)10-2)86-69(110)54(36(4)28-52(97)98)85-67(108)45(30-47(75)91)81-49(93)33-78-68(109)58(60(116-8)72(113)114)89-63(104)42(23-19-20-27-74)82-66(107)46(31-53(99)100)84-62(103)37(5)79-50(94)34-90(7)71(56)112/h17-18,21-22,32,35-38,42-46,54-60,77,101H,9-16,19-20,23-31,33-34,74H2,1-8H3,(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,85,108)(H,86,110)(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+/m0/s1
InChI Key IXYMYSZPMWIOEU-KRNKDTLPSA-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 -4.70
Atomic LogP (AlogP) -5.83
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 B

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 - 0.8616 86.16%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Lysosomes 0.4976 49.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8055 80.55%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9611 96.11%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8826 88.26%
CYP3A4 substrate + 0.7594 75.94%
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 + 0.8443 84.43%
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 - 0.7437 74.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7090 70.90%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6624 66.24%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6707 67.07%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding - 0.5450 54.50%
Androgen receptor binding + 0.7266 72.66%
Thyroid receptor binding + 0.8004 80.04%
Glucocorticoid receptor binding + 0.8398 83.98%
Aromatase binding + 0.8205 82.05%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.6140 61.40%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
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 99.91% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.82% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL3837 P07711 Cathepsin L 99.28% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.75% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 97.76% 91.81%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.94% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.79% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.73% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.37% 94.45%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 95.35% 96.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.37% 88.42%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 94.30% 95.00%
CHEMBL1255126 O15151 Protein Mdm4 94.26% 90.20%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.20% 92.08%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.94% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 92.94% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.94% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.28% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.19% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 92.01% 98.05%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.65% 82.38%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.63% 93.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.34% 96.90%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.95% 89.62%
CHEMBL4071 P08311 Cathepsin G 90.74% 94.64%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.13% 98.33%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 89.79% 96.28%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.98% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 88.95% 92.32%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.56% 89.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.11% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.99% 93.99%
CHEMBL1781 P11387 DNA topoisomerase I 87.50% 97.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.08% 96.47%
CHEMBL2535 P11166 Glucose transporter 86.96% 98.75%
CHEMBL1949 P62937 Cyclophilin A 86.46% 98.57%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.44% 96.25%
CHEMBL4801 P29466 Caspase-1 86.14% 96.85%
CHEMBL3776 Q14790 Caspase-8 86.14% 97.06%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.81% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.60% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.52% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.00% 89.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.71% 88.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.29% 95.89%
CHEMBL259 P32245 Melanocortin receptor 4 82.69% 95.38%
CHEMBL3891 P07384 Calpain 1 82.26% 93.04%
CHEMBL4581 P52732 Kinesin-like protein 1 81.82% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.56% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 80.69% 94.66%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.36% 95.17%

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 101415128
LOTUS LTS0275370
wikiData Q105122584