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Amamistatin A

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 3b3d307e-3ace-4bd7-b4a2-43748d7e6aae
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(3S)-1-[[(3S)-1-hydroxy-2-oxoazepan-3-yl]amino]-2,2-dimethyl-1-oxodecan-3-yl] (2R)-6-[formyl(hydroxy)amino]-2-[[2-(2-hydroxy-5-methoxyphenyl)-5-methyl-1,3-oxazole-4-carbonyl]amino]hexanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H55N5O11/c1-6-7-8-9-10-17-30(37(3,4)36(48)39-27-15-12-14-21-42(50)34(27)46)53-35(47)28(16-11-13-20-41(49)23-43)38-32(45)31-24(2)52-33(40-31)26-22-25(51-5)18-19-29(26)44/h18-19,22-23,27-28,30,44,49-50H,6-17,20-21H2,1-5H3,(H,38,45)(H,39,48)/t27-,28+,30-/m0/s1
InChI Key OAZPHWSNISPLNR-LXQNXJGFSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C37H55N5O11
Molecular Weight 745.90 g/mol
Exact Mass 745.38980759 g/mol
Topological Polar Surface Area (TPSA) 221.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.67
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 21

Synonyms

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SCHEMBL1231427
CHEMBL1782655

2D Structure

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2D Structure of Amamistatin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8116 81.16%
Caco-2 - 0.8491 84.91%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4082 40.82%
OATP2B1 inhibitior - 0.7178 71.78%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9195 91.95%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8311 83.11%
BSEP inhibitior + 0.9212 92.12%
P-glycoprotein inhibitior + 0.7632 76.32%
P-glycoprotein substrate + 0.8129 81.29%
CYP3A4 substrate + 0.7432 74.32%
CYP2C9 substrate - 0.6117 61.17%
CYP2D6 substrate - 0.8693 86.93%
CYP3A4 inhibition + 0.8145 81.45%
CYP2C9 inhibition - 0.6500 65.00%
CYP2C19 inhibition - 0.6118 61.18%
CYP2D6 inhibition - 0.8494 84.94%
CYP1A2 inhibition - 0.8062 80.62%
CYP2C8 inhibition + 0.7486 74.86%
CYP inhibitory promiscuity - 0.5387 53.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5626 56.26%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9185 91.85%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9215 92.15%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5503 55.03%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5051 50.51%
skin sensitisation - 0.8444 84.44%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5890 58.90%
Acute Oral Toxicity (c) III 0.5822 58.22%
Estrogen receptor binding + 0.8406 84.06%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.5836 58.36%
Glucocorticoid receptor binding + 0.7099 70.99%
Aromatase binding + 0.6479 64.79%
PPAR gamma + 0.7155 71.55%
Honey bee toxicity - 0.7449 74.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6815 68.15%
Fish aquatic toxicity + 0.9685 96.85%

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
CHEMBL240 Q12809 HERG 99.80% 89.76%
CHEMBL2581 P07339 Cathepsin D 98.93% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.98% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.73% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.68% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.57% 90.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.85% 98.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.13% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.65% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.17% 95.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.68% 91.81%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.51% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.66% 92.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.50% 96.00%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 86.67% 80.78%
CHEMBL5255 O00206 Toll-like receptor 4 86.65% 92.50%
CHEMBL5028 O14672 ADAM10 85.54% 97.50%
CHEMBL1873 P00750 Tissue-type plasminogen activator 85.00% 93.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 84.95% 87.67%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.74% 91.03%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.72% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 84.31% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.71% 86.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.42% 96.25%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 83.27% 95.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 82.87% 93.10%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.71% 96.00%
CHEMBL1907 P15144 Aminopeptidase N 81.64% 93.31%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.57% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.10% 96.90%
CHEMBL4531 P17931 Galectin-3 80.85% 96.90%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 80.76% 93.65%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.34% 89.00%

Plants that contains it

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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

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PubChem 135430484
LOTUS LTS0042462
wikiData Q105188905