PlantaeDB Logo
Login Sign-up

A-54145 A1

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

Top
Internal ID b8bdaf5f-a4ee-4f15-844a-1cfb5eb9932f
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]-6-(2-carboxyethyl)-15-[(R)-carboxy(methoxy)methyl]-21-(carboxymethyl)-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/C72H109N17O27/c1-8-10-11-12-13-14-15-23-48(91)79-44(29-38-32-76-40-21-17-16-20-39(38)40)65(106)82-43(25-27-52(96)97)64(105)87-56(58(100)60(75)101)69(110)86-55-37(5)116-72(114)54(35(3)9-2)85-63(104)42(24-26-51(94)95)83-66(107)45(30-47(74)90)80-49(92)33-77-68(109)57(59(115-7)71(112)113)88-62(103)41(22-18-19-28-73)81-67(108)46(31-53(98)99)84-61(102)36(4)78-50(93)34-89(6)70(55)111/h16-17,20-21,32,35-37,41-46,54-59,76,100H,8-15,18-19,22-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,101)(H,77,109)(H,78,93)(H,79,91)(H,80,92)(H,81,108)(H,82,106)(H,83,107)(H,84,102)(H,85,104)(H,86,110)(H,87,105)(H,88,103)(H,94,95)(H,96,97)(H,98,99)(H,112,113)/t35-,36-,37+,41+,42-,43+,44-,45+,46-,54-,55-,56-,57-,58+,59+/m0/s1
InChI Key FHVNZVVZQZCWNH-VLTLAPJDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C72H109N17O27
Molecular Weight 1644.70 g/mol
Exact Mass 1643.76788127 g/mol
Topological Polar Surface Area (TPSA) 702.00 Ų
XlogP -5.20
Atomic LogP (AlogP) -6.08
H-Bond Acceptor 24
H-Bond Donor 21
Rotatable Bonds 38

Synonyms

Top
RefChem:108379
CHEBI:220127

2D Structure

Top
2D Structure of A-54145 A1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6058 60.58%
Caco-2 - 0.8622 86.22%
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 + 0.8064 80.64%
OATP1B3 inhibitior + 0.9161 91.61%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9633 96.33%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8825 88.25%
CYP3A4 substrate + 0.7567 75.67%
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 + 0.8407 84.07%
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 - 0.8954 89.54%
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 + 0.7057 70.57%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.6249 62.49%
skin sensitisation - 0.8872 88.72%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity + 0.6234 62.34%
Acute Oral Toxicity (c) III 0.5594 55.94%
Estrogen receptor binding - 0.5308 53.08%
Androgen receptor binding + 0.7230 72.30%
Thyroid receptor binding + 0.7954 79.54%
Glucocorticoid receptor binding + 0.8378 83.78%
Aromatase binding + 0.8174 81.74%
PPAR gamma + 0.7784 77.84%
Honey bee toxicity - 0.6233 62.33%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.7189 71.89%

Targets

Top

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%
CHEMBL3837 P07711 Cathepsin L 99.79% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.75% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.28% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.91% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 98.02% 91.81%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.64% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.36% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.23% 85.14%
CHEMBL1255126 O15151 Protein Mdm4 94.94% 90.20%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 94.94% 96.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 94.74% 88.42%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.44% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.97% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.92% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.91% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.59% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.56% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 92.07% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.01% 82.38%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 91.44% 92.32%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.87% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.40% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 90.37% 83.82%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.75% 95.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.69% 90.08%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.64% 92.08%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.08% 98.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.94% 86.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.64% 89.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 88.07% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.87% 95.89%
CHEMBL1781 P11387 DNA topoisomerase I 87.61% 97.00%
CHEMBL4071 P08311 Cathepsin G 86.79% 94.64%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 86.44% 96.25%
CHEMBL259 P32245 Melanocortin receptor 4 86.25% 95.38%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.22% 95.56%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.75% 95.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.35% 88.56%
CHEMBL1949 P62937 Cyclophilin A 85.10% 98.57%
CHEMBL4581 P52732 Kinesin-like protein 1 84.95% 93.18%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.90% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.70% 93.99%
CHEMBL2535 P11166 Glucose transporter 82.12% 98.75%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.09% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.76% 97.23%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 80.76% 96.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.59% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.18% 93.56%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 132521887
LOTUS LTS0235395
wikiData Q104995477