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Aeruginosin DA722

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 31c2c307-a337-4dd0-9f4b-5f0326d40bc6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name [(2S,3aS,6R,7aS)-2-[4-(diaminomethylideneamino)butylcarbamoyl]-1-[(2R)-2-[[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-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)Cl)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)Cl)O)Cl)O
InChI InChI=1S/C29H44Cl2N6O9S/c1-15(2)9-21(36-27(41)24(38)12-16-10-19(30)25(39)20(31)11-16)28(42)37-22-14-18(46-47(43,44)45)6-5-17(22)13-23(37)26(40)34-7-3-4-8-35-29(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)/t17-,18+,21+,22-,23-,24+/m0/s1
InChI Key UVNFBGACXCESOX-PVPAWSFNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H44Cl2N6O9S
Molecular Weight 723.70 g/mol
Exact Mass 722.2267536 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.26
H-Bond Acceptor 9
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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CHEMBL3092720
DTXSID501334780
BDBM50494500

2D Structure

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2D Structure of Aeruginosin DA722

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 - 0.8616 86.16%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4252 42.52%
OATP2B1 inhibitior - 0.5729 57.29%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.9276 92.76%
P-glycoprotein inhibitior + 0.7237 72.37%
P-glycoprotein substrate + 0.8717 87.17%
CYP3A4 substrate + 0.7399 73.99%
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 + 0.6074 60.74%
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 - 0.9214 92.14%
Skin irritation - 0.7528 75.28%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4533 45.33%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5226 52.26%
skin sensitisation - 0.8253 82.53%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.8426 84.26%
Acute Oral Toxicity (c) III 0.5776 57.76%
Estrogen receptor binding + 0.8048 80.48%
Androgen receptor binding + 0.7205 72.05%
Thyroid receptor binding + 0.5781 57.81%
Glucocorticoid receptor binding + 0.6658 66.58%
Aromatase binding + 0.6346 63.46%
PPAR gamma + 0.7313 73.13%
Honey bee toxicity - 0.7153 71.53%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5300 53.00%
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 99.79% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 98.05% 98.05%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.94% 94.45%
CHEMBL3837 P07711 Cathepsin L 97.65% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL2179 P04062 Beta-glucocerebrosidase 97.07% 85.31%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 97.02% 95.34%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.91% 98.33%
CHEMBL4040 P28482 MAP kinase ERK2 96.20% 83.82%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 95.76% 95.52%
CHEMBL4227 P25090 Lipoxin A4 receptor 95.44% 100.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 94.85% 96.25%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.70% 97.21%
CHEMBL261 P00915 Carbonic anhydrase I 94.28% 96.76%
CHEMBL340 P08684 Cytochrome P450 3A4 94.10% 91.19%
CHEMBL204 P00734 Thrombin 94.07% 96.01%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.65% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.51% 96.00%
CHEMBL4072 P07858 Cathepsin B 93.27% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.11% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.97% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.93% 94.66%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 91.04% 96.90%
CHEMBL238 Q01959 Dopamine transporter 90.12% 95.88%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 90.05% 96.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.04% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.77% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.44% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 89.29% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.23% 97.14%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 89.19% 96.67%
CHEMBL5646 Q6L5J4 FML2_HUMAN 88.67% 100.00%
CHEMBL5028 O14672 ADAM10 88.52% 97.50%
CHEMBL3729 P22748 Carbonic anhydrase IV 88.23% 99.23%
CHEMBL4506 Q96EB6 NAD-dependent deacetylase sirtuin 1 87.16% 88.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 86.21% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.88% 97.50%
CHEMBL3384 Q16512 Protein kinase N1 85.10% 80.71%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 84.89% 96.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.72% 96.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.45% 90.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.21% 96.47%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 84.05% 89.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.98% 95.56%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.87% 95.58%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.46% 85.11%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.21% 94.33%
CHEMBL222 P23975 Norepinephrine transporter 83.09% 96.06%
CHEMBL4805 Q99572 P2X purinoceptor 7 83.04% 97.50%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.21% 97.53%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.01% 92.29%
CHEMBL221 P23219 Cyclooxygenase-1 81.00% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.60% 97.25%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.26% 88.42%
CHEMBL5905 Q04828 Aldo-keto reductase family 1 member C1 80.11% 91.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.08% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.05% 99.17%

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 73603914
LOTUS LTS0264912
wikiData Q77383101