3-[[2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(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
| Internal ID | ad380748-ceb8-40d8-922a-f57a9f23a6f7 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 3-[[2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(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)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)N)O)O)N)O |
| SMILES (Isomeric) | 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)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(=O)N)O)O)N)O |
| InChI | InChI=1S/C42H62N12O16/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/h15-20,22-23,25,31-34,45,55-57,60,70H,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) |
| InChI Key | ZGDFFAWCXJUFOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H62N12O16 |
| Molecular Weight | 991.00 g/mol |
| Exact Mass | 990.44067394 g/mol |
| Topological Polar Surface Area (TPSA) | 447.00 Ų |
| XlogP | -7.70 |
| Atomic LogP (AlogP) | -5.76 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
![2D Structure of 3-[[2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(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](https://plantaedb.com/storage/docs/compounds/2023/11/ae50ad10-852f-11ee-8763-9f9cc52fc36e.jpg "2D Structure of 3-[[2-amino-6-[[5-[(4-amino-4-oxobutanoyl)amino]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinoline-1-carbonyl]amino]hexanoyl]amino]-2-hydroxy-4-[[1-[[3-hydroxy-1-[[1-[(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")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6980 | 69.80% |
| Caco-2 | - | 0.8601 | 86.01% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5268 | 52.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8416 | 84.16% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8795 | 87.95% |
| P-glycoprotein inhibitior | + | 0.7425 | 74.25% |
| P-glycoprotein substrate | + | 0.8683 | 86.83% |
| CYP3A4 substrate | + | 0.7303 | 73.03% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8134 | 81.34% |
| CYP3A4 inhibition | - | 0.5177 | 51.77% |
| CYP2C9 inhibition | - | 0.7666 | 76.66% |
| CYP2C19 inhibition | - | 0.7659 | 76.59% |
| CYP2D6 inhibition | - | 0.8638 | 86.38% |
| CYP1A2 inhibition | - | 0.8007 | 80.07% |
| CYP2C8 inhibition | + | 0.6828 | 68.28% |
| CYP inhibitory promiscuity | - | 0.8770 | 87.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5328 | 53.28% |
| Eye corrosion | - | 0.9819 | 98.19% |
| Eye irritation | - | 0.8983 | 89.83% |
| Skin irritation | - | 0.7521 | 75.21% |
| Skin corrosion | - | 0.9215 | 92.15% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3626 | 36.26% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5388 | 53.88% |
| skin sensitisation | - | 0.8415 | 84.15% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8073 | 80.73% |
| Acute Oral Toxicity (c) | III | 0.6141 | 61.41% |
| Estrogen receptor binding | + | 0.7555 | 75.55% |
| Androgen receptor binding | + | 0.7314 | 73.14% |
| Thyroid receptor binding | + | 0.5203 | 52.03% |
| Glucocorticoid receptor binding | + | 0.5516 | 55.16% |
| Aromatase binding | + | 0.6897 | 68.97% |
| PPAR gamma | + | 0.7401 | 74.01% |
| Honey bee toxicity | - | 0.7506 | 75.06% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7699 | 76.99% |
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 | 99.93% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.80% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 97.30% | 98.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 97.05% | 98.05% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.89% | 97.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.80% | 97.09% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 95.76% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.94% | 94.45% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.88% | 93.10% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 93.68% | 90.71% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.73% | 89.63% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.63% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.49% | 97.21% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.94% | 95.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.23% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 91.16% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.66% | 93.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.34% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.80% | 99.35% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.75% | 100.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 89.17% | 85.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.16% | 96.67% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.73% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.61% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.55% | 85.14% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.47% | 96.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.59% | 99.17% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 86.11% | 99.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.09% | 82.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.75% | 93.56% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 85.52% | 91.03% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.51% | 98.94% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.44% | 96.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.41% | 93.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.17% | 96.47% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 84.58% | 83.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.41% | 96.90% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 84.26% | 80.71% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.17% | 90.24% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.01% | 88.42% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.96% | 90.08% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 83.73% | 93.33% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.43% | 92.29% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.12% | 97.25% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.74% | 99.15% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.52% | 94.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.34% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 82.26% | 97.50% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 82.20% | 99.23% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 82.05% | 82.86% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.71% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.25% | 95.56% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 81.10% | 96.67% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 81.10% | 98.24% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.02% | 96.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.82% | 89.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.52% | 96.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.16% | 98.75% |
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 | 162977901 |
| LOTUS | LTS0011964 |
| wikiData | Q105375085 |