N-[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]-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carboxamide
| Internal ID | 122b4c6d-cb56-422a-a3cf-457e8c6f1054 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | N-[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]-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carboxamide |
| 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)N5C(=O)CCC5=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)N5C(=O)CCC5=O)CCCN(C=O)O)CO |
| InChI | InChI=1S/C49H70N14O18/c50-14-3-1-7-28(55-48(78)33(24-65)59-49(79)34-13-16-51-42-36(63-40(71)11-12-41(63)72)19-27-20-37(68)38(69)21-35(27)62(34)42)43(73)53-22-39(70)54-29(9-5-17-60(80)25-66)45(75)56-30-8-2-4-15-52-44(74)32(23-64)58-47(77)31(57-46(30)76)10-6-18-61(81)26-67/h19-21,25-26,28-34,51,64-65,68,80-81H,1-18,22-24,50H2,(H,52,74)(H,53,73)(H,54,70)(H,55,78)(H,56,75)(H,57,76)(H,58,77)(H,59,79) |
| InChI Key | CISPGYYWPVMHQS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H70N14O18 |
| Molecular Weight | 1143.20 g/mol |
| Exact Mass | 1142.49925144 g/mol |
| Topological Polar Surface Area (TPSA) | 470.00 Ų |
| XlogP | -5.60 |
| Atomic LogP (AlogP) | -5.64 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 15 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of N-[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]-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carboxamide](https://plantaedb.com/storage/docs/compounds/2023/11/7cb8b210-8278-11ee-afd0-4d1c75db1e6a.jpg "2D Structure of N-[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]-5-(2,5-dioxopyrrolidin-1-yl)-8-hydroxy-9-oxo-1,2,3,4-tetrahydropyrimido[1,2-a]quinoline-1-carboxamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9406 | 94.06% |
| Caco-2 | - | 0.8598 | 85.98% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.5566 | 55.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9370 | 93.70% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.7599 | 75.99% |
| BSEP inhibitior | + | 0.9589 | 95.89% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.8608 | 86.08% |
| CYP3A4 substrate | + | 0.7457 | 74.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8230 | 82.30% |
| CYP3A4 inhibition | + | 0.5456 | 54.56% |
| CYP2C9 inhibition | - | 0.8421 | 84.21% |
| CYP2C19 inhibition | - | 0.8390 | 83.90% |
| CYP2D6 inhibition | - | 0.8705 | 87.05% |
| CYP1A2 inhibition | - | 0.8629 | 86.29% |
| CYP2C8 inhibition | + | 0.7949 | 79.49% |
| CYP inhibitory promiscuity | - | 0.7811 | 78.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5313 | 53.13% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8967 | 89.67% |
| Skin irritation | - | 0.7559 | 75.59% |
| Skin corrosion | - | 0.9246 | 92.46% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6675 | 66.75% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5894 | 58.94% |
| skin sensitisation | - | 0.8488 | 84.88% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6298 | 62.98% |
| Acute Oral Toxicity (c) | III | 0.6224 | 62.24% |
| Estrogen receptor binding | + | 0.7075 | 70.75% |
| Androgen receptor binding | + | 0.7289 | 72.89% |
| Thyroid receptor binding | + | 0.5868 | 58.68% |
| Glucocorticoid receptor binding | + | 0.6023 | 60.23% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.6893 | 68.93% |
| Honey bee toxicity | - | 0.6574 | 65.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.5748 | 57.48% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.89% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.52% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.49% | 98.95% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.13% | 93.10% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 98.21% | 96.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.86% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 97.49% | 95.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.80% | 97.23% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 96.64% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.45% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 96.43% | 99.35% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.04% | 88.42% |
| CHEMBL2208 | P49137 | MAP kinase-activated protein kinase 2 | 96.01% | 95.20% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 95.55% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.33% | 94.66% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.72% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 93.93% | 95.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.86% | 90.08% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.67% | 98.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.62% | 99.17% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 91.84% | 89.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.72% | 95.50% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 91.65% | 82.86% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.56% | 90.20% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.83% | 96.90% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 90.78% | 93.18% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.78% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.61% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.19% | 91.19% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.62% | 96.85% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 89.58% | 98.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 89.48% | 88.56% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 89.26% | 94.55% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 89.17% | 92.88% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.90% | 97.14% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 88.16% | 80.71% |
| CHEMBL204 | P00734 | Thrombin | 87.83% | 96.01% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 87.73% | 96.33% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 87.54% | 96.67% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.51% | 93.40% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.96% | 83.10% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.96% | 91.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.68% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.46% | 94.33% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 86.27% | 96.28% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.24% | 97.64% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.69% | 95.83% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.61% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.55% | 82.69% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 85.52% | 96.21% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.45% | 95.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.17% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.41% | 99.15% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.39% | 91.03% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.81% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.19% | 92.94% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.08% | 91.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 82.36% | 81.58% |
| CHEMBL5251 | Q06187 | Tyrosine-protein kinase BTK | 81.99% | 98.51% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.44% | 100.00% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 81.39% | 91.67% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 80.93% | 97.98% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.89% | 89.67% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 80.42% | 83.14% |
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 | 163123438 |
| LOTUS | LTS0239307 |
| wikiData | Q104202030 |