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Aeruginosin DA688

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 e35c9d99-d34f-43f2-b257-78867d150bc5
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]-2-[4-(diaminomethylideneamino)butylcarbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-6-yl] hydrogen sulfate
SMILES (Canonical) CC(C)CC(C(=O)N1C2CC(CCC2CC1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)C(CC3=CC(=C(C=C3)O)Cl)O
SMILES (Isomeric) CC(C)C[C@H](C(=O)N1[C@H]2C[C@@H](CC[C@H]2C[C@H]1C(=O)NCCCCN=C(N)N)OS(=O)(=O)O)NC(=O)[C@@H](CC3=CC(=C(C=C3)O)Cl)O
InChI InChI=1S/C29H45ClN6O9S/c1-16(2)11-21(35-27(40)25(38)13-17-5-8-24(37)20(30)12-17)28(41)36-22-15-19(45-46(42,43)44)7-6-18(22)14-23(36)26(39)33-9-3-4-10-34-29(31)32/h5,8,12,16,18-19,21-23,25,37-38H,3-4,6-7,9-11,13-15H2,1-2H3,(H,33,39)(H,35,40)(H4,31,32,34)(H,42,43,44)/t18-,19+,21+,22-,23-,25+/m0/s1
InChI Key QINSXEZKRIOXRD-JDAMQYKPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45ClN6O9S
Molecular Weight 689.20 g/mol
Exact Mass 688.2657259 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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CHEMBL3092721
DTXSID801102487
BDBM50494501

2D Structure

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2D Structure of Aeruginosin DA688

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9100 91.00%
Caco-2 - 0.8641 86.41%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.4252 42.52%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8513 85.13%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9219 92.19%
P-glycoprotein inhibitior + 0.7152 71.52%
P-glycoprotein substrate + 0.8645 86.45%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 0.6120 61.20%
CYP2D6 substrate - 0.7884 78.84%
CYP3A4 inhibition + 0.5074 50.74%
CYP2C9 inhibition - 0.6875 68.75%
CYP2C19 inhibition - 0.6295 62.95%
CYP2D6 inhibition - 0.8389 83.89%
CYP1A2 inhibition - 0.7297 72.97%
CYP2C8 inhibition + 0.6392 63.92%
CYP inhibitory promiscuity - 0.6692 66.92%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.5135 51.35%
Carcinogenicity (trinary) Non-required 0.5721 57.21%
Eye corrosion - 0.9763 97.63%
Eye irritation - 0.9285 92.85%
Skin irritation - 0.7528 75.28%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5639 56.39%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5321 53.21%
skin sensitisation - 0.8253 82.53%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8093 80.93%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8211 82.11%
Androgen receptor binding + 0.7143 71.43%
Thyroid receptor binding + 0.5594 55.94%
Glucocorticoid receptor binding + 0.6713 67.13%
Aromatase binding + 0.6424 64.24%
PPAR gamma + 0.7312 73.12%
Honey bee toxicity - 0.7334 73.34%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5453 54.53%
Fish aquatic toxicity + 0.9712 97.12%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.49% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.61% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.57% 94.45%
CHEMBL2179 P04062 Beta-glucocerebrosidase 98.38% 85.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.16% 91.11%
CHEMBL3837 P07711 Cathepsin L 96.82% 96.61%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.44% 98.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 96.36% 95.34%
CHEMBL2094135 Q96BI3 Gamma-secretase 96.02% 98.05%
CHEMBL204 P00734 Thrombin 95.50% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.26% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 95.10% 91.19%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.32% 90.24%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.20% 93.56%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 93.70% 96.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.18% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.02% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.28% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.54% 90.71%
CHEMBL3729 P22748 Carbonic anhydrase IV 91.21% 99.23%
CHEMBL4072 P07858 Cathepsin B 90.93% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.74% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.26% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.22% 97.14%
CHEMBL5028 O14672 ADAM10 90.10% 97.50%
CHEMBL261 P00915 Carbonic anhydrase I 89.77% 96.76%
CHEMBL2514 O95665 Neurotensin receptor 2 89.58% 100.00%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.36% 96.67%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.20% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 88.41% 92.29%
CHEMBL5646 Q6L5J4 FML2_HUMAN 88.25% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.54% 100.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.35% 96.21%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.00% 97.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.91% 94.66%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.74% 97.29%
CHEMBL4208 P20618 Proteasome component C5 85.61% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.39% 96.38%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.06% 92.88%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 84.57% 95.52%
CHEMBL3384 Q16512 Protein kinase N1 84.05% 80.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.68% 94.33%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.61% 93.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.33% 96.47%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 82.70% 97.53%
CHEMBL238 Q01959 Dopamine transporter 82.23% 95.88%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.15% 90.08%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 80.71% 96.67%
CHEMBL4805 Q99572 P2X purinoceptor 7 80.45% 97.50%
CHEMBL3025 P23280 Carbonic anhydrase VI 80.41% 97.50%
CHEMBL221 P23219 Cyclooxygenase-1 80.31% 90.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.16% 95.89%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.14% 95.58%

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 73603913
LOTUS LTS0059586
wikiData Q77374426