5-[[1-[[1-[[6-Amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid
| Internal ID | 99c560be-dc6e-474b-9475-2aaf2589c941 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 5-[[1-[[1-[[6-amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid |
| SMILES (Canonical) | C1CCNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(CCCN(C=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)C(=O)O)CCCN(C=O)O)CO |
| SMILES (Isomeric) | C1CCNC(=O)C(NC(=O)C(NC(=O)C(C1)NC(=O)C(CCCN(C=O)O)NC(=O)CNC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C2CCNC3=C(C=C4C=C(C(=O)C=C4N23)O)NC(=O)CCC(=O)C(=O)O)CCCN(C=O)O)CO |
| InChI | InChI=1S/C50H72N14O20/c51-14-3-1-7-28(57-48(79)34(24-66)61-49(80)35-13-16-52-42-32(56-40(72)12-11-37(69)50(81)82)19-27-20-38(70)39(71)21-36(27)64(35)42)43(74)54-22-41(73)55-29(9-5-17-62(83)25-67)45(76)58-30-8-2-4-15-53-44(75)33(23-65)60-47(78)31(59-46(30)77)10-6-18-63(84)26-68/h19-21,25-26,28-31,33-35,52,65-66,70,83-84H,1-18,22-24,51H2,(H,53,75)(H,54,74)(H,55,73)(H,56,72)(H,57,79)(H,58,76)(H,59,77)(H,60,78)(H,61,80)(H,81,82) |
| InChI Key | UFLCWXIQNQOSIS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C50H72N14O20 |
| Molecular Weight | 1189.20 g/mol |
| Exact Mass | 1188.50473074 g/mol |
| Topological Polar Surface Area (TPSA) | 516.00 Ų |
| XlogP | -8.10 |
| Atomic LogP (AlogP) | -5.92 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 31 |
| There are no found synonyms. |
![2D Structure of 5-[[1-[[1-[[6-Amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/571c3ea0-8557-11ee-ace5-138808307f4b.jpg "2D Structure of 5-[[1-[[1-[[6-Amino-1-[[2-[[5-[formyl(hydroxy)amino]-1-[[6-[3-[formyl(hydroxy)amino]propyl]-3-(hydroxymethyl)-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinolin-5-yl]amino]-2,5-dioxopentanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7467 | 74.67% |
| Caco-2 | - | 0.8603 | 86.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Nucleus | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8264 | 82.64% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.7429 | 74.29% |
| P-glycoprotein substrate | + | 0.8575 | 85.75% |
| CYP3A4 substrate | + | 0.7465 | 74.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8362 | 83.62% |
| CYP3A4 inhibition | + | 0.6652 | 66.52% |
| CYP2C9 inhibition | - | 0.7955 | 79.55% |
| CYP2C19 inhibition | - | 0.7973 | 79.73% |
| CYP2D6 inhibition | - | 0.8732 | 87.32% |
| CYP1A2 inhibition | - | 0.8070 | 80.70% |
| CYP2C8 inhibition | + | 0.8278 | 82.78% |
| CYP inhibitory promiscuity | - | 0.7696 | 76.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5542 | 55.42% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | - | 0.7570 | 75.70% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6774 | 67.74% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | - | 0.8471 | 84.71% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.4921 | 49.21% |
| Acute Oral Toxicity (c) | III | 0.5947 | 59.47% |
| Estrogen receptor binding | + | 0.7036 | 70.36% |
| Androgen receptor binding | + | 0.7322 | 73.22% |
| Thyroid receptor binding | + | 0.6000 | 60.00% |
| Glucocorticoid receptor binding | + | 0.6247 | 62.47% |
| Aromatase binding | + | 0.6803 | 68.03% |
| PPAR gamma | + | 0.7003 | 70.03% |
| Honey bee toxicity | - | 0.6520 | 65.20% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | - | 0.6339 | 63.39% |
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 | 99.66% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.25% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.18% | 89.63% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 98.59% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.69% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 97.27% | 96.11% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.98% | 99.35% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.92% | 98.24% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.39% | 98.05% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 96.07% | 95.20% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.74% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.62% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 94.41% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 94.30% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 93.39% | 96.90% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 93.34% | 98.33% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 93.30% | 97.98% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.01% | 88.42% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.57% | 91.19% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 92.20% | 90.20% |
| CHEMBL204 | P00734 | Thrombin | 91.91% | 96.01% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 91.79% | 100.00% |
| CHEMBL3468 | P55210 | Caspase-7 | 91.09% | 95.68% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 90.60% | 94.33% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.09% | 80.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.81% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.58% | 98.10% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.37% | 95.71% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 89.28% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.62% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.56% | 89.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.53% | 95.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.51% | 95.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.13% | 82.69% |
| CHEMBL2973 | O75116 | Rho-associated protein kinase 2 | 88.12% | 96.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.08% | 99.15% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.91% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.74% | 92.88% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 86.68% | 82.86% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.44% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 86.23% | 94.66% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.20% | 93.00% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 85.91% | 92.32% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.65% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.28% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.64% | 93.18% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.47% | 96.03% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.31% | 96.85% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.15% | 90.08% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.08% | 91.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.50% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.80% | 95.83% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 81.51% | 83.14% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.09% | 92.50% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 80.76% | 89.33% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 80.56% | 98.51% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.19% | 96.33% |
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 | 163168036 |
| LOTUS | LTS0189993 |
| wikiData | Q104193565 |