Pseudobactin
| Internal ID | 1ba3e8cc-a543-482b-8258-77017d3cc835 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CC(C(C(=O)NC(C)C(=O)NC1CCCN(C1=O)O)NC(=O)C(C)NC(=O)C(C(C(=O)O)O)NC(=O)C(CCCCNC(=O)C2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)N)N)O |
| SMILES (Isomeric) | C[C@H]([C@H](C(=O)N[C@@H](C)C(=O)N[C@@H]1CCCN(C1=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]([C@H](C(=O)O)O)NC(=O)[C@H](CCCCNC(=O)[C@@H]2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)N)N)O |
| InChI | InChI=1S/C42H60N12O16/c1-18(35(61)50-23-8-6-14-53(70)41(23)67)47-39(65)31(20(3)55)51-36(62)19(2)48-40(66)32(33(60)42(68)69)52-37(63)22(43)7-4-5-12-46-38(64)25-11-13-45-34-24(49-30(59)10-9-29(44)58)15-21-16-27(56)28(57)17-26(21)54(25)34/h15-20,22-23,25,31-33,45,55-56,60,70H,4-14,43H2,1-3H3,(H2,44,58)(H,46,64)(H,47,65)(H,48,66)(H,49,59)(H,50,61)(H,51,62)(H,52,63)(H,68,69)/t18-,19-,20+,22-,23+,25-,31+,32+,33+/m0/s1 |
| InChI Key | UGBOUVVZXRMJNM-FUGGEZGHSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C42H60N12O16 |
| Molecular Weight | 989.00 g/mol |
| Exact Mass | 988.42502387 g/mol |
| Topological Polar Surface Area (TPSA) | 444.00 Ų |
| XlogP | -7.90 |
| Atomic LogP (AlogP) | -4.87 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 23 |
| 76975-04-7 |
| 9W6VY0JKDK |
| (2R,3R)-3-[[(2S)-2-amino-6-[[(1S)-5-[(4-amino-4-oxobutanoyl)amino]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[(2S)-1-[[(2R,3R)-3-hydroxy-1-[[(2S)-1-[[(3R)-1-hydroxy-2-oxopiperidin-3-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid |
| Ferric pseudobactin |
| UNII-9W6VY0JKDK |
| SCHEMBL407362 |
| AKOS040753641 |
| Q27273303 |
| L-ALANINAMIDE, N6-(((1S)-5-((4-AMINO-1,4-DIOXOBUTYL)AMINO)-2,3-DIHYDRO-8,9-DIHYDROXY-1H-PYRIMIDO(1,2-A)QUINOLIN-1-YL)CARBONYL)-L-LYSYL-(3R)-3-HYDROXY-D-.ALPHA.-ASPARTYL-L-ALANYL-D-ALLOTHREONYL-N-((3R)-1-HYDROXY-2-OXO-3-PIPERIDINYL)- |
| L-Alaninamide, N6-(((1S)-5-((4-amino-1,4-dioxobutyl)amino)-2,3-dihydro-8,9-dihydroxy-1H-pyrimido(1,2-a)quinolin-1-yl)carbonyl)-L-lysyl-(3R)-3-hydroxy-D-alpha-aspartyl-L-alanyl-D-allothreonyl-N-((3R)-1-hydroxy-2-oxo-3-piperidinyl)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6508 | 65.08% |
| Caco-2 | - | 0.8597 | 85.97% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Nucleus | 0.5180 | 51.80% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein inhibitior | + | 0.7435 | 74.35% |
| P-glycoprotein substrate | + | 0.8698 | 86.98% |
| CYP3A4 substrate | + | 0.7321 | 73.21% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8389 | 83.89% |
| CYP3A4 inhibition | - | 0.5193 | 51.93% |
| CYP2C9 inhibition | - | 0.7730 | 77.30% |
| CYP2C19 inhibition | - | 0.7880 | 78.80% |
| CYP2D6 inhibition | - | 0.8647 | 86.47% |
| CYP1A2 inhibition | - | 0.8397 | 83.97% |
| CYP2C8 inhibition | + | 0.7611 | 76.11% |
| CYP inhibitory promiscuity | - | 0.8399 | 83.99% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5517 | 55.17% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.8982 | 89.82% |
| Skin irritation | - | 0.7638 | 76.38% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6457 | 64.57% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5498 | 54.98% |
| skin sensitisation | - | 0.8544 | 85.44% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8062 | 80.62% |
| Acute Oral Toxicity (c) | III | 0.6153 | 61.53% |
| Estrogen receptor binding | + | 0.7523 | 75.23% |
| Androgen receptor binding | + | 0.6991 | 69.91% |
| Thyroid receptor binding | + | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | + | 0.5645 | 56.45% |
| Aromatase binding | + | 0.6888 | 68.88% |
| PPAR gamma | + | 0.7311 | 73.11% |
| Honey bee toxicity | - | 0.7237 | 72.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.5468 | 54.68% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.91% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.26% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.02% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.61% | 90.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.26% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.76% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.17% | 97.09% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 94.46% | 98.05% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.91% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.88% | 98.24% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.30% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.52% | 97.21% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 92.25% | 97.23% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.48% | 94.45% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.52% | 92.88% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.28% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.09% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.85% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.80% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.64% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.21% | 85.14% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.60% | 91.03% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 88.54% | 97.98% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.34% | 89.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 87.05% | 99.35% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 86.88% | 80.71% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 86.85% | 99.17% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 86.83% | 96.03% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.16% | 100.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 84.99% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.53% | 95.89% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.44% | 89.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.27% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.22% | 93.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.18% | 93.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.00% | 92.50% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 83.20% | 95.20% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.89% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.86% | 93.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.63% | 99.15% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.38% | 95.00% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.88% | 92.29% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.87% | 96.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.86% | 95.69% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.76% | 93.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.15% | 97.14% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.63% | 83.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.45% | 91.76% |
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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 5486206 |
| LOTUS | LTS0156791 |
| wikiData | Q104400873 |