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aeruginosin IN608

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 b80e25ae-993a-4468-85b5-8c83bb0ff50e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3aS,6R,7aS)-1-[(2R)-2-[[(2R)-3-(3-chloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-N-[4-(diaminomethylideneamino)butyl]-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H45ClN6O6/c1-16(2)11-21(35-27(41)25(39)13-17-5-8-24(38)20(30)12-17)28(42)36-22-15-19(37)7-6-18(22)14-23(36)26(40)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-39H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,40)(H,35,41)(H4,31,32,34)/t18-,19+,21+,22-,23-,25+/m0/s1
InChI Key ZJNOSDFPXZTAGG-JDAMQYKPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45ClN6O6
Molecular Weight 609.20 g/mol
Exact Mass 608.3089109 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 0.78
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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CHEMBL2386694
DTXSID401334232
BDBM50491949

2D Structure

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2D Structure of aeruginosin IN608

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9702 97.02%
Caco-2 - 0.8625 86.25%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5644 56.44%
OATP2B1 inhibitior - 0.7147 71.47%
OATP1B1 inhibitior + 0.8536 85.36%
OATP1B3 inhibitior + 0.9362 93.62%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8551 85.51%
P-glycoprotein inhibitior + 0.6687 66.87%
P-glycoprotein substrate + 0.8855 88.55%
CYP3A4 substrate + 0.7314 73.14%
CYP2C9 substrate - 0.6150 61.50%
CYP2D6 substrate - 0.7656 76.56%
CYP3A4 inhibition - 0.5780 57.80%
CYP2C9 inhibition - 0.7302 73.02%
CYP2C19 inhibition - 0.6203 62.03%
CYP2D6 inhibition - 0.8377 83.77%
CYP1A2 inhibition - 0.7958 79.58%
CYP2C8 inhibition + 0.5646 56.46%
CYP inhibitory promiscuity - 0.8084 80.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7610 76.10%
Carcinogenicity (trinary) Non-required 0.5769 57.69%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9403 94.03%
Skin irritation - 0.7582 75.82%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5196 51.96%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5054 50.54%
skin sensitisation - 0.8431 84.31%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8782 87.82%
Acute Oral Toxicity (c) III 0.6219 62.19%
Estrogen receptor binding + 0.8082 80.82%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.5478 54.78%
Glucocorticoid receptor binding + 0.6528 65.28%
Aromatase binding + 0.6234 62.34%
PPAR gamma + 0.6999 69.99%
Honey bee toxicity - 0.7745 77.45%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5353 53.53%
Fish aquatic toxicity + 0.9072 90.72%

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 99.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL204 P00734 Thrombin 99.05% 96.01%
CHEMBL4040 P28482 MAP kinase ERK2 98.31% 83.82%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.51% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 97.39% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.62% 90.71%
CHEMBL3837 P07711 Cathepsin L 96.03% 96.61%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.33% 100.00%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.36% 95.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.25% 93.56%
CHEMBL4208 P20618 Proteasome component C5 92.18% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 91.95% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 91.83% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 91.05% 96.67%
CHEMBL2179 P04062 Beta-glucocerebrosidase 90.54% 85.31%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.29% 98.05%
CHEMBL5028 O14672 ADAM10 90.20% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.10% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.86% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.34% 97.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.29% 97.09%
CHEMBL5646 Q6L5J4 FML2_HUMAN 88.93% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.80% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.65% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.37% 92.29%
CHEMBL4072 P07858 Cathepsin B 87.31% 93.67%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.26% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.26% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.24% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.92% 92.88%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 85.91% 96.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.20% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.13% 97.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.69% 96.90%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 84.62% 88.33%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.66% 89.62%
CHEMBL238 Q01959 Dopamine transporter 83.48% 95.88%
CHEMBL3729 P22748 Carbonic anhydrase IV 82.92% 99.23%
CHEMBL237 P41145 Kappa opioid receptor 82.26% 98.10%
CHEMBL3384 Q16512 Protein kinase N1 82.26% 80.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.71% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.46% 91.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.83% 85.11%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.45% 97.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.40% 97.23%

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 71726249
LOTUS LTS0206495
wikiData Q104246347