4-[[(1S)-1-[[1-[6-[[1-[[5-amino-1-[[5-amino-1-[[1-(carboxymethylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid
| Internal ID | edc2bfab-a9eb-47c5-aa97-713d6ba445fd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 4-[[(1S)-1-[[1-[6-[[1-[[5-amino-1-[[5-amino-1-[[1-(carboxymethylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H67N15O20/c49-36(69)7-5-27(45(78)56-25(3-1-15-61(82)22-65)43(76)53-20-40(74)75)59-46(79)28(6-8-37(50)70)58-44(77)26(4-2-16-62(83)23-66)57-47(80)29-11-13-51-41(55-29)31(21-64)60-48(81)32-12-14-52-42-30(54-38(71)9-10-39(72)73)17-24-18-34(67)35(68)19-33(24)63(32)42/h17-19,22-23,25-29,31-32,52,64,67,82-83H,1-16,20-21H2,(H2,49,69)(H2,50,70)(H,51,55)(H,53,76)(H,54,71)(H,56,78)(H,57,80)(H,58,77)(H,59,79)(H,60,81)(H,72,73)(H,74,75)/t25?,26?,27?,28?,29?,31?,32-/m0/s1 |
| InChI Key | BQAUYRQMRXRGOO-RAVWKCBISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C48H67N15O20 |
| Molecular Weight | 1174.10 g/mol |
| Exact Mass | 1173.46867959 g/mol |
| Topological Polar Surface Area (TPSA) | 543.00 Ų |
| XlogP | -7.90 |
| Atomic LogP (AlogP) | -6.02 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of 4-[[(1S)-1-[[1-[6-[[1-[[5-amino-1-[[5-amino-1-[[1-(carboxymethylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/e4a41200-8046-11ee-9ad3-0da2969e320b.jpg "2D Structure of 4-[[(1S)-1-[[1-[6-[[1-[[5-amino-1-[[5-amino-1-[[1-(carboxymethylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]carbamoyl]-1,4,5,6-tetrahydropyrimidin-2-yl]-2-hydroxyethyl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6073 | 60.73% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Nucleus | 0.5213 | 52.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8414 | 84.14% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9560 | 95.60% |
| P-glycoprotein inhibitior | + | 0.7426 | 74.26% |
| P-glycoprotein substrate | + | 0.8494 | 84.94% |
| CYP3A4 substrate | + | 0.7397 | 73.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8586 | 85.86% |
| CYP3A4 inhibition | + | 0.5670 | 56.70% |
| CYP2C9 inhibition | - | 0.7754 | 77.54% |
| CYP2C19 inhibition | - | 0.7661 | 76.61% |
| CYP2D6 inhibition | - | 0.8496 | 84.96% |
| CYP1A2 inhibition | - | 0.7843 | 78.43% |
| CYP2C8 inhibition | + | 0.7776 | 77.76% |
| CYP inhibitory promiscuity | - | 0.7257 | 72.57% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5662 | 56.62% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.8965 | 89.65% |
| Skin irritation | - | 0.7550 | 75.50% |
| Skin corrosion | - | 0.9241 | 92.41% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6747 | 67.47% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5394 | 53.94% |
| skin sensitisation | - | 0.8362 | 83.62% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.9002 | 90.02% |
| Acute Oral Toxicity (c) | III | 0.5860 | 58.60% |
| Estrogen receptor binding | + | 0.6637 | 66.37% |
| Androgen receptor binding | + | 0.7248 | 72.48% |
| Thyroid receptor binding | + | 0.6188 | 61.88% |
| Glucocorticoid receptor binding | + | 0.6441 | 64.41% |
| Aromatase binding | + | 0.7028 | 70.28% |
| PPAR gamma | + | 0.7132 | 71.32% |
| Honey bee toxicity | - | 0.6945 | 69.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.7334 | 73.34% |
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 | 99.71% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.69% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.11% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.09% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.09% | 99.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 95.89% | 98.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.64% | 91.11% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 95.42% | 95.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 94.76% | 98.33% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 94.73% | 95.20% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.53% | 91.19% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 93.80% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.65% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.63% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.49% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.68% | 94.75% |
| CHEMBL236 | P41143 | Delta opioid receptor | 91.19% | 99.35% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.06% | 97.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.98% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.58% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.42% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 89.71% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.67% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.59% | 82.69% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.53% | 99.15% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.56% | 88.56% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 87.15% | 90.20% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.82% | 89.34% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.51% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.63% | 94.33% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 85.51% | 96.11% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.28% | 93.40% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.18% | 89.63% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 85.03% | 91.67% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.90% | 88.42% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 83.96% | 97.50% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.93% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.81% | 90.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.79% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.45% | 95.00% |
| CHEMBL204 | P00734 | Thrombin | 83.37% | 96.01% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 83.33% | 80.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.12% | 98.59% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.33% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.98% | 91.03% |
| CHEMBL5028 | O14672 | ADAM10 | 80.84% | 97.50% |
| CHEMBL4630 | O14757 | Serine/threonine-protein kinase Chk1 | 80.62% | 97.03% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.29% | 96.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.24% | 95.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.18% | 97.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.03% | 95.89% |
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 | 163190100 |
| LOTUS | LTS0013237 |
| wikiData | Q104944247 |