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Argimicin 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 f7090f57-eb7a-4532-b51f-4a9e68cad612
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name [5-(diaminomethylideneamino)-1-[[1-[[1-[[1-[1,3-dicarboxypropyl(methyl)amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-trimethylazanium
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H61N11O9/c1-17(2)24(41-28(49)25(18(3)4)40-26(47)22(43(7,8)9)11-10-14-37-31(33)34)27(48)39-20(15-19(44)16-38-32(35)36-5)29(50)42(6)21(30(51)52)12-13-23(45)46/h17-22,24-25,44H,10-16H2,1-9H3,(H11-,33,34,35,36,37,38,39,40,41,45,46,47,48,49,51,52)/p+1
InChI Key UPIPXZMMCHXSJO-UHFFFAOYSA-O
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H62N11O9+
Molecular Weight 744.90 g/mol
Exact Mass 744.47319760 g/mol
Topological Polar Surface Area (TPSA) 317.00 Ų
XlogP -2.00
Atomic LogP (AlogP) -3.06
H-Bond Acceptor 9
H-Bond Donor 10
Rotatable Bonds 23

Synonyms

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[5-(diaminomethylideneamino)-1-[[1-[[1-[[1-[1,3-dicarboxypropyl(methyl)amino]-4-hydroxy-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]-trimethylazanium
(5-(diaminomethylideneamino)-1-((1-((1-((1-(1,3-dicarboxypropyl(methyl)amino)-4-hydroxy-5-((N'-methylcarbamimidoyl)amino)-1-oxopentan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-3-methyl-1-oxobutan-2-yl)amino)-1-oxopentan-2-yl)-trimethylazanium
RefChem:113904
663910-32-5
SCHEMBL29884243
CHEBI:217035

2D Structure

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2D Structure of Argimicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9839 98.39%
Caco-2 - 0.8653 86.53%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.6124 61.24%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.8686 86.86%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8593 85.93%
P-glycoprotein inhibitior + 0.7126 71.26%
P-glycoprotein substrate + 0.8432 84.32%
CYP3A4 substrate + 0.6778 67.78%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8324 83.24%
CYP3A4 inhibition - 0.8917 89.17%
CYP2C9 inhibition - 0.8310 83.10%
CYP2C19 inhibition - 0.7706 77.06%
CYP2D6 inhibition - 0.8885 88.85%
CYP1A2 inhibition - 0.8362 83.62%
CYP2C8 inhibition - 0.6526 65.26%
CYP inhibitory promiscuity - 0.9916 99.16%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6432 64.32%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.9083 90.83%
Skin irritation - 0.7910 79.10%
Skin corrosion - 0.9296 92.96%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6650 66.50%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.6198 61.98%
skin sensitisation - 0.8522 85.22%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.5951 59.51%
Acute Oral Toxicity (c) III 0.5873 58.73%
Estrogen receptor binding + 0.7885 78.85%
Androgen receptor binding + 0.5806 58.06%
Thyroid receptor binding + 0.5704 57.04%
Glucocorticoid receptor binding + 0.6121 61.21%
Aromatase binding + 0.6772 67.72%
PPAR gamma + 0.7158 71.58%
Honey bee toxicity - 0.8047 80.47%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity - 0.9401 94.01%

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 99.45% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL204 P00734 Thrombin 98.26% 96.01%
CHEMBL236 P41143 Delta opioid receptor 96.49% 99.35%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 95.99% 96.47%
CHEMBL3776 Q14790 Caspase-8 95.13% 97.06%
CHEMBL4040 P28482 MAP kinase ERK2 94.94% 83.82%
CHEMBL220 P22303 Acetylcholinesterase 94.82% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.63% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 94.45% 96.38%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.41% 93.56%
CHEMBL2514 O95665 Neurotensin receptor 2 93.99% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 93.97% 90.17%
CHEMBL3837 P07711 Cathepsin L 93.80% 96.61%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.78% 100.00%
CHEMBL3468 P55210 Caspase-7 93.59% 95.68%
CHEMBL4822 P56817 Beta-secretase 1 92.62% 97.35%
CHEMBL4072 P07858 Cathepsin B 92.52% 93.67%
CHEMBL4588 P22894 Matrix metalloproteinase 8 92.35% 94.66%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.92% 95.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.99% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.68% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.67% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.61% 96.00%
CHEMBL274 P51681 C-C chemokine receptor type 5 90.60% 98.77%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.45% 97.29%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.27% 98.05%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.17% 90.24%
CHEMBL3308 P55212 Caspase-6 89.76% 97.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.20% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.97% 94.33%
CHEMBL4123 P30989 Neurotensin receptor 1 86.76% 96.67%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.40% 96.37%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.19% 98.75%
CHEMBL2885 P07451 Carbonic anhydrase III 86.10% 87.45%
CHEMBL1255126 O15151 Protein Mdm4 85.35% 90.20%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.02% 96.90%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.69% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.63% 91.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.52% 93.10%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 83.44% 96.00%
CHEMBL3018 Q9Y5Y6 Matriptase 83.42% 98.33%
CHEMBL5028 O14672 ADAM10 83.41% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.30% 95.56%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 83.22% 97.88%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.84% 96.25%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 82.37% 95.52%
CHEMBL2185 Q96GD4 Serine/threonine-protein kinase Aurora-B 81.52% 96.80%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 81.31% 98.94%
CHEMBL4801 P29466 Caspase-1 80.89% 96.85%
CHEMBL340 P08684 Cytochrome P450 3A4 80.80% 91.19%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 80.76% 92.29%

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 10055831
LOTUS LTS0014386
wikiData Q104198599