Pseudobactin A
| Internal ID | bd2637d6-4954-4771-8a05-1c92c5d5ada2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (3R)-3-amino-4-[[(2S)-1-[[(2R,3R)-1-[[(2S)-2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,5,6-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]-[(2S)-2-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]propanoyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C(C(=O)N(C(=O)C(C)NC1CCCN(C1=O)O)C(=O)C(CCCCNC(=O)C2CCN=C3N2C4=CC(=C(C=C4CC3NC(=O)CCC(=O)N)O)O)N)NC(=O)C(C)NC(=O)C(C(C(=O)O)O)N)O |
| SMILES (Isomeric) | C[C@H]([C@H](C(=O)N(C(=O)[C@H](C)N[C@@H]1CCCN(C1=O)O)C(=O)[C@H](CCCCNC(=O)C2CCN=C3N2C4=CC(=C(C=C4CC3NC(=O)CCC(=O)N)O)O)N)NC(=O)[C@H](C)NC(=O)[C@@H](C(C(=O)O)O)N)O |
| InChI | InChI=1S/C42H62N12O16/c1-18(49-37(63)31(45)33(60)42(68)69)35(61)51-32(20(3)55)41(67)54(38(64)19(2)48-23-8-6-14-52(70)40(23)66)39(65)22(43)7-4-5-12-47-36(62)25-11-13-46-34-24(50-30(59)10-9-29(44)58)15-21-16-27(56)28(57)17-26(21)53(25)34/h16-20,22-25,31-33,48,55-57,60,70H,4-15,43,45H2,1-3H3,(H2,44,58)(H,47,62)(H,49,63)(H,50,59)(H,51,61)(H,68,69)/t18-,19-,20+,22-,23+,24?,25?,31+,32+,33?/m0/s1 |
| InChI Key | DKRKCXQSIKKJRX-ANCZQRAUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C42H62N12O16 |
| Molecular Weight | 991.00 g/mol |
| Exact Mass | 990.44067394 g/mol |
| Topological Polar Surface Area (TPSA) | 452.00 Ų |
| XlogP | -8.30 |
| Atomic LogP (AlogP) | -5.62 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 22 |
| 79438-64-5 |
| (3R)-3-amino-4-[[(2S)-1-[[(2R,3R)-1-[[(2S)-2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,5,6-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]-[(2S)-2-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]propanoyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-hydroxy-4-oxobutanoic acid |
| L-Alaninamide, N6-((5-((4-amino-1,4-dioxobutyl)amino)-2,3,5,6-tetrahydro-8,9-dihydroxy-1H-pyrimido(1,2-a)quinolin-1-yl)carbonyl)-L-lysyl-threo-3-hydroxy-D-alpha-aspartyl-L-alanyl-D-allothreonyl-N-(1-hydroxy-2-oxo-3-piperidinyl)- |
| (3R)-3-amino-4-(((2S)-1-(((2R,3R)-1-(((2S)-2-amino-6-((5-((4-amino-4-oxobutanoyl)amino)-8,9-dihydroxy-2,3,5,6-tetrahydro-1H-pyrimido(1,2-a)quinoline-1-carbonyl)amino)hexanoyl)-((2S)-2-(((3R)-1-hydroxy-2-oxopiperidin-3-yl)amino)propanoyl)amino)-3-hydroxy-1-oxobutan-2-yl)amino)-1-oxopropan-2-yl)amino)-2-hydroxy-4-oxobutanoic acid |
| RefChem:176902 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5624 | 56.24% |
| Caco-2 | - | 0.8600 | 86.00% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.4022 | 40.22% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.8366 | 83.66% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7881 | 78.81% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8637 | 86.37% |
| CYP3A4 substrate | + | 0.7327 | 73.27% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.7955 | 79.55% |
| CYP3A4 inhibition | - | 0.5836 | 58.36% |
| CYP2C9 inhibition | - | 0.8008 | 80.08% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.8056 | 80.56% |
| CYP1A2 inhibition | - | 0.8348 | 83.48% |
| CYP2C8 inhibition | + | 0.7282 | 72.82% |
| CYP inhibitory promiscuity | - | 0.9382 | 93.82% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7556 | 75.56% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3830 | 38.30% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5858 | 58.58% |
| skin sensitisation | - | 0.8395 | 83.95% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8451 | 84.51% |
| Acute Oral Toxicity (c) | III | 0.5955 | 59.55% |
| Estrogen receptor binding | + | 0.7403 | 74.03% |
| Androgen receptor binding | + | 0.7196 | 71.96% |
| Thyroid receptor binding | + | 0.5403 | 54.03% |
| Glucocorticoid receptor binding | + | 0.5511 | 55.11% |
| Aromatase binding | + | 0.6658 | 66.58% |
| PPAR gamma | + | 0.7156 | 71.56% |
| Honey bee toxicity | - | 0.7314 | 73.14% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.3729 | 37.29% |
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 | 99.94% | 98.95% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 98.66% | 98.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.48% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 98.30% | 96.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 97.79% | 90.71% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.64% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.98% | 93.10% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.30% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 94.78% | 91.03% |
| CHEMBL4789 | P35218 | Carbonic anhydrase VA | 94.53% | 96.26% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.53% | 95.56% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 94.17% | 83.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.04% | 93.56% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 93.95% | 96.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.70% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.29% | 100.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.69% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.86% | 94.66% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 91.13% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.83% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.67% | 96.38% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 89.43% | 98.44% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.43% | 99.35% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.41% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.38% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.33% | 100.00% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 89.13% | 97.23% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.06% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.96% | 99.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.87% | 90.08% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 85.99% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.86% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.59% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.35% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.96% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.63% | 82.38% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.62% | 92.12% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.56% | 91.76% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.25% | 86.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.98% | 95.62% |
| CHEMBL1795117 | Q8TEK3 | Histone-lysine N-methyltransferase, H3 lysine-79 specific | 83.85% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.78% | 96.31% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.49% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.38% | 96.47% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 83.38% | 97.43% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.15% | 80.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.04% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.02% | 95.83% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 83.01% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 82.74% | 96.21% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.47% | 99.18% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.46% | 97.50% |
| CHEMBL3025 | P23280 | Carbonic anhydrase VI | 81.57% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.45% | 92.50% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 80.75% | 98.77% |
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 | 196131 |
| LOTUS | LTS0187245 |
| wikiData | Q104983627 |