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aeruginosin GE766

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 19c76073-551a-40d6-8c5c-35840cde902a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H44BrClN6O9S/c1-3-15(2)24(36-27(41)23(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-21-14-18(46-47(43,44)45)7-6-17(21)13-22(37)26(40)34-8-4-5-9-35-29(32)33/h10-11,15,17-18,21-24,38-39H,3-9,12-14H2,1-2H3,(H,34,40)(H,36,41)(H4,32,33,35)(H,43,44,45)/t15-,17-,18+,21-,22-,23+,24+/m0/s1
InChI Key WGFZRUTWFMYTPD-GPSFYHMWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44BrClN6O9S
Molecular Weight 768.10 g/mol
Exact Mass 766.17624 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.37
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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DTXSID201186889
RefChem:109933
DTXCID001618206
((2S,3aS,6R,7aS)-1-((2R,3S)-2-(((2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl)amino)-3-methylpentanoyl)-2-(4-(diaminomethylideneamino)butylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl) hydrogen sulfate
CHEMBL2207402
CHEBI:199443
(2S,3aS,6R,7aS)-1-[(2R,3S)-2-{[(2R)-3-(3-Bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino}-3-methylpentanoyl]-2-[(4-carbamimidamidobutyl)carbamoyl]octahydro-1H-indol-6-yl hydrogen sulfate
[(2S,3aS,6R,7aS)-1-[(2R,3S)-2-[[(2R)-3-(3-bromo-5-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-3-methylpentanoyl]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulate

2D Structure

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2D Structure of aeruginosin GE766

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9327 93.27%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.3865 38.65%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8068 80.68%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.8254 82.54%
P-glycoprotein inhibitior + 0.7104 71.04%
P-glycoprotein substrate + 0.8481 84.81%
CYP3A4 substrate + 0.7352 73.52%
CYP2C9 substrate - 0.6109 61.09%
CYP2D6 substrate - 0.7951 79.51%
CYP3A4 inhibition + 0.5134 51.34%
CYP2C9 inhibition - 0.6818 68.18%
CYP2C19 inhibition - 0.6265 62.65%
CYP2D6 inhibition - 0.8343 83.43%
CYP1A2 inhibition - 0.7161 71.61%
CYP2C8 inhibition + 0.6952 69.52%
CYP inhibitory promiscuity - 0.6891 68.91%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) + 0.5065 50.65%
Carcinogenicity (trinary) Non-required 0.5668 56.68%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9263 92.63%
Skin irritation - 0.7528 75.28%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4480 44.80%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.5129 51.29%
skin sensitisation - 0.8239 82.39%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8860 88.60%
Acute Oral Toxicity (c) III 0.5713 57.13%
Estrogen receptor binding + 0.8339 83.39%
Androgen receptor binding + 0.7090 70.90%
Thyroid receptor binding + 0.5552 55.52%
Glucocorticoid receptor binding + 0.6645 66.45%
Aromatase binding + 0.6287 62.87%
PPAR gamma + 0.7160 71.60%
Honey bee toxicity - 0.7173 71.73%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9735 97.35%

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 99.73% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.47% 96.09%
CHEMBL4072 P07858 Cathepsin B 99.29% 93.67%
CHEMBL4040 P28482 MAP kinase ERK2 98.69% 83.82%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 98.57% 95.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.11% 94.45%
CHEMBL204 P00734 Thrombin 97.99% 96.01%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.86% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 96.89% 95.52%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 95.64% 88.33%
CHEMBL261 P00915 Carbonic anhydrase I 95.51% 96.76%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.45% 97.21%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.30% 98.05%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.17% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 94.73% 98.33%
CHEMBL340 P08684 Cytochrome P450 3A4 94.61% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 94.04% 94.66%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 93.73% 96.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.55% 97.09%
CHEMBL3729 P22748 Carbonic anhydrase IV 93.04% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.88% 96.38%
CHEMBL2514 O95665 Neurotensin receptor 2 92.73% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.45% 96.00%
CHEMBL238 Q01959 Dopamine transporter 92.33% 95.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.56% 90.71%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 91.32% 83.65%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.61% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.64% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 89.60% 97.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.59% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.44% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.26% 93.56%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.98% 95.69%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 87.98% 96.11%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.94% 97.23%
CHEMBL5646 Q6L5J4 FML2_HUMAN 87.86% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.41% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.20% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 87.01% 98.59%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 86.70% 96.67%
CHEMBL3025 P23280 Carbonic anhydrase VI 86.17% 97.50%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 85.69% 91.79%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.58% 95.89%
CHEMBL5028 O14672 ADAM10 85.55% 97.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.47% 96.21%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.40% 92.88%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.22% 95.58%
CHEMBL205 P00918 Carbonic anhydrase II 85.09% 98.44%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.42% 96.37%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.40% 97.53%
CHEMBL3384 Q16512 Protein kinase N1 84.24% 80.71%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.12% 89.33%
CHEMBL4805 Q99572 P2X purinoceptor 7 84.06% 97.50%
CHEMBL4073 P09237 Matrix metalloproteinase 7 83.66% 97.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.27% 89.62%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.20% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.10% 97.14%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 82.78% 81.88%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.78% 89.34%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.28% 94.00%
CHEMBL3837 P07711 Cathepsin L 82.09% 96.61%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.65% 96.61%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.59% 97.29%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.42% 94.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.58% 85.11%

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 71459739
LOTUS LTS0123232
wikiData Q75065772