4-[[2-[[3-amino-1-[[3-methyl-1-[2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-[[(E)-10-methyldodec-3-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid
| Internal ID | beea82e4-644a-48f4-a1fb-44fe5118b895 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 4-[[2-[[3-amino-1-[[3-methyl-1-[2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-[[(E)-10-methyldodec-3-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid |
| SMILES (Canonical) | CCC(C)CCCCCC=CCC(=O)NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC2C(NC(=O)C3CCCCN3C2=O)C |
| SMILES (Isomeric) | CCC(C)CCCCC/C=C/CC(=O)NC(CC(=O)O)C(=O)N(C)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C(C)N)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NC2C(NC(=O)C3CCCCN3C2=O)C |
| InChI | InChI=1S/C58H91N13O20/c1-8-31(4)18-13-11-9-10-12-14-21-40(72)64-36(26-45(79)80)56(89)69(7)39(27-46(81)82)54(87)65-35(25-44(77)78)51(84)60-28-41(73)63-34(24-43(75)76)50(83)61-29-42(74)66-48(32(5)59)55(88)67-47(30(2)3)57(90)71-23-17-20-38(71)53(86)68-49-33(6)62-52(85)37-19-15-16-22-70(37)58(49)91/h12,14,30-39,47-49H,8-11,13,15-29,59H2,1-7H3,(H,60,84)(H,61,83)(H,62,85)(H,63,73)(H,64,72)(H,65,87)(H,66,74)(H,67,88)(H,68,86)(H,75,76)(H,77,78)(H,79,80)(H,81,82)/b14-12+ |
| InChI Key | AQZKCOXFXDOYRA-WYMLVPIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C58H91N13O20 |
| Molecular Weight | 1290.40 g/mol |
| Exact Mass | 1289.65033234 g/mol |
| Topological Polar Surface Area (TPSA) | 498.00 Ų |
| XlogP | -3.80 |
| Atomic LogP (AlogP) | -3.31 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 14 |
| Rotatable Bonds | 37 |
| There are no found synonyms. |
![2D Structure of 4-[[2-[[3-amino-1-[[3-methyl-1-[2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-[[(E)-10-methyldodec-3-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/b6c90090-836f-11ee-8102-f33928d09b31.jpg "2D Structure of 4-[[2-[[3-amino-1-[[3-methyl-1-[2-[(3-methyl-1,5-dioxo-2,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-4-yl)carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-[[2-[[3-carboxy-2-[[3-carboxy-2-[[3-carboxy-2-[[(E)-10-methyldodec-3-enoyl]amino]propanoyl]-methylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4940 | 49.40% |
| Caco-2 | - | 0.8594 | 85.94% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4625 | 46.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8113 | 81.13% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.9067 | 90.67% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8538 | 85.38% |
| CYP3A4 substrate | + | 0.7413 | 74.13% |
| CYP2C9 substrate | - | 0.8081 | 80.81% |
| CYP2D6 substrate | - | 0.8216 | 82.16% |
| CYP3A4 inhibition | - | 0.9536 | 95.36% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.8868 | 88.68% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.9150 | 91.50% |
| CYP2C8 inhibition | + | 0.7420 | 74.20% |
| CYP inhibitory promiscuity | - | 0.9753 | 97.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.8961 | 89.61% |
| Skin irritation | - | 0.7568 | 75.68% |
| Skin corrosion | - | 0.9075 | 90.75% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3642 | 36.42% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5675 | 56.75% |
| skin sensitisation | - | 0.8622 | 86.22% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6534 | 65.34% |
| Acute Oral Toxicity (c) | III | 0.5563 | 55.63% |
| Estrogen receptor binding | + | 0.6866 | 68.66% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.5980 | 59.80% |
| Glucocorticoid receptor binding | + | 0.6688 | 66.88% |
| Aromatase binding | + | 0.7004 | 70.04% |
| PPAR gamma | + | 0.7747 | 77.47% |
| Honey bee toxicity | - | 0.7373 | 73.73% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8417 | 84.17% |
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 | 99.96% | 98.95% |
| CHEMBL4801 | P29466 | Caspase-1 | 99.88% | 96.85% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.83% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.40% | 96.09% |
| CHEMBL204 | P00734 | Thrombin | 98.98% | 96.01% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.14% | 98.33% |
| CHEMBL3468 | P55210 | Caspase-7 | 97.84% | 95.68% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.84% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.38% | 94.66% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.29% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 96.58% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 96.31% | 90.71% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.27% | 82.38% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.93% | 98.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.41% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.17% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.57% | 91.19% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.90% | 94.45% |
| CHEMBL3776 | Q14790 | Caspase-8 | 93.67% | 97.06% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.58% | 97.64% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 92.72% | 96.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.99% | 90.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.76% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.55% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.12% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.69% | 95.93% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 90.52% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.09% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.06% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.89% | 89.63% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.37% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 88.25% | 88.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.77% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.60% | 98.10% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 87.20% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.48% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.44% | 96.61% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 86.22% | 95.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.16% | 89.50% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 85.73% | 98.94% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 85.31% | 97.50% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.24% | 94.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.18% | 96.25% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.05% | 90.24% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.92% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.91% | 95.50% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 83.80% | 95.52% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 83.63% | 95.36% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 83.47% | 96.03% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.76% | 97.50% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.60% | 95.92% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.44% | 94.33% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 82.23% | 95.27% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.21% | 92.38% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.18% | 93.18% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.16% | 98.59% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.52% | 97.14% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.10% | 92.12% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.05% | 96.37% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.76% | 96.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.32% | 97.05% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.17% | 100.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.03% | 92.97% |
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 | 6450196 |
| LOTUS | LTS0227158 |
| wikiData | Q104917186 |