Aeruginoguanidine 98-B
| Internal ID | 56d847b8-5715-4b99-ac7c-4522aaa05a5b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides |
| IUPAC Name | [4-[(1R,2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-[[N'-[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamimidoyl]amino]-2-(methylamino)pentanoyl]-methylamino]pentanoyl]amino]-1-sulfooxypropyl]-2-(sulfooxymethyl)phenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H59N9O14S3/c1-22(2)10-7-11-23(3)16-19-41-34(37)40-18-8-12-27(38-5)32(45)43(6)28(13-9-17-39-33(35)36)31(44)42-24(4)30(57-60(52,53)54)25-14-15-29(56-59(49,50)51)26(20-25)21-55-58(46,47)48/h10,14-16,20,24,27-28,30,38H,7-9,11-13,17-19,21H2,1-6H3,(H,42,44)(H4,35,36,39)(H3,37,40,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)/b23-16-/t24-,27+,28+,30+/m1/s1 |
| InChI Key | IHRXSAMVVJTBKE-JDFJJDLRSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C34H59N9O14S3 |
| Molecular Weight | 914.10 g/mol |
| Exact Mass | 913.33436111 g/mol |
| Topological Polar Surface Area (TPSA) | 392.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | 0.40 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 27 |
| Aeruginoguanidine 98-B |
| DTXSID601335436 |
| 167289-59-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9014 | 90.14% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5844 | 58.44% |
| OATP2B1 inhibitior | - | 0.8538 | 85.38% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.5686 | 56.86% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.7275 | 72.75% |
| P-glycoprotein inhibitior | + | 0.7533 | 75.33% |
| P-glycoprotein substrate | + | 0.8529 | 85.29% |
| CYP3A4 substrate | + | 0.7257 | 72.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7705 | 77.05% |
| CYP3A4 inhibition | - | 0.8371 | 83.71% |
| CYP2C9 inhibition | - | 0.7009 | 70.09% |
| CYP2C19 inhibition | - | 0.6794 | 67.94% |
| CYP2D6 inhibition | - | 0.8421 | 84.21% |
| CYP1A2 inhibition | - | 0.7184 | 71.84% |
| CYP2C8 inhibition | + | 0.6500 | 65.00% |
| CYP inhibitory promiscuity | - | 0.9268 | 92.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.6141 | 61.41% |
| Eye corrosion | - | 0.9762 | 97.62% |
| Eye irritation | - | 0.9039 | 90.39% |
| Skin irritation | - | 0.7571 | 75.71% |
| Skin corrosion | - | 0.9054 | 90.54% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4800 | 48.00% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8175 | 81.75% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.5618 | 56.18% |
| Acute Oral Toxicity (c) | III | 0.5772 | 57.72% |
| Estrogen receptor binding | + | 0.8180 | 81.80% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | + | 0.6143 | 61.43% |
| Glucocorticoid receptor binding | + | 0.6731 | 67.31% |
| Aromatase binding | + | 0.6538 | 65.38% |
| PPAR gamma | + | 0.7465 | 74.65% |
| Honey bee toxicity | - | 0.6424 | 64.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 | 99.56% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.06% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.12% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.84% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.53% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.47% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.29% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 95.01% | 98.59% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.40% | 92.08% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.65% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.55% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.77% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.77% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.16% | 96.38% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.37% | 90.20% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 89.92% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 89.19% | 93.10% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.66% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.67% | 95.89% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 86.33% | 96.25% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 86.08% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.90% | 96.95% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.85% | 92.68% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 85.57% | 97.23% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 85.29% | 96.76% |
| CHEMBL3979 | Q03181 | Peroxisome proliferator-activated receptor delta | 85.28% | 93.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.08% | 98.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.06% | 82.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.99% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.37% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.18% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.78% | 96.61% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.78% | 88.33% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 81.49% | 85.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.26% | 90.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.55% | 90.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.27% | 95.69% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 80.21% | 97.53% |
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.
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| There are no matching plants. |
| PubChem | 9988341 |
| LOTUS | LTS0129004 |
| wikiData | Q77511736 |