(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
| Internal ID | 319cb9af-522f-49ca-a95a-8f843c06a4bb |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52N6O9/c1-16(2)15-20(34-28(42)24(32)17(3)4)29(43)36-13-7-10-22(36)27(41)35-25(18(5)6)30(44)37-14-8-9-21(37)26(40)33-19(31(45)46)11-12-23(38)39/h16-22,24-25H,7-15,32H2,1-6H3,(H,33,40)(H,34,42)(H,35,41)(H,38,39)(H,45,46)/t19-,20-,21-,22-,24-,25-/m0/s1 |
| InChI Key | LCNRNDRZNJKVNQ-BKWLFHPQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52N6O9 |
| Molecular Weight | 652.80 g/mol |
| Exact Mass | 652.37957726 g/mol |
| Topological Polar Surface Area (TPSA) | 229.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | 0.06 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 16 |
| (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid |
![2D Structure of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid](https://plantaedb.com/storage/docs/compounds/2023/11/h-val-leu-pro-val-pro-glu-oh.jpg "2D Structure of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5341 | 53.41% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5433 | 54.33% |
| OATP2B1 inhibitior | + | 0.5685 | 56.85% |
| OATP1B1 inhibitior | + | 0.9134 | 91.34% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8488 | 84.88% |
| P-glycoprotein inhibitior | + | 0.6849 | 68.49% |
| P-glycoprotein substrate | + | 0.6466 | 64.66% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8005 | 80.05% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.9254 | 92.54% |
| CYP2C9 inhibition | - | 0.9373 | 93.73% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.9396 | 93.96% |
| CYP2C8 inhibition | - | 0.8711 | 87.11% |
| CYP inhibitory promiscuity | - | 0.9886 | 98.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6140 | 61.40% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.7850 | 78.50% |
| Skin corrosion | - | 0.9123 | 91.23% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8112 | 81.12% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7126 | 71.26% |
| skin sensitisation | - | 0.9148 | 91.48% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8559 | 85.59% |
| Acute Oral Toxicity (c) | III | 0.6642 | 66.42% |
| Estrogen receptor binding | + | 0.7741 | 77.41% |
| Androgen receptor binding | + | 0.6387 | 63.87% |
| Thyroid receptor binding | + | 0.5424 | 54.24% |
| Glucocorticoid receptor binding | + | 0.6180 | 61.80% |
| Aromatase binding | + | 0.6657 | 66.57% |
| PPAR gamma | + | 0.6355 | 63.55% |
| Honey bee toxicity | - | 0.9111 | 91.11% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.3921 | 39.21% |
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 | 99.38% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 99.02% | 98.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 98.82% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.82% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.70% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.55% | 90.17% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.97% | 98.24% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.83% | 93.10% |
| CHEMBL4801 | P29466 | Caspase-1 | 96.74% | 96.85% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.68% | 100.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 96.37% | 96.61% |
| CHEMBL3468 | P55210 | Caspase-7 | 95.15% | 95.68% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 95.13% | 92.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.04% | 96.47% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.18% | 96.67% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 93.59% | 96.03% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 93.33% | 98.77% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.27% | 97.50% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 93.17% | 97.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.05% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.91% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.67% | 100.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.11% | 94.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.82% | 90.71% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 91.33% | 96.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.27% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.22% | 97.09% |
| CHEMBL236 | P41143 | Delta opioid receptor | 90.10% | 99.35% |
| CHEMBL3776 | Q14790 | Caspase-8 | 89.71% | 97.06% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.41% | 83.82% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.09% | 100.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 89.07% | 97.43% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 88.79% | 97.29% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.59% | 93.00% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.49% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.42% | 94.66% |
| CHEMBL2095164 | P49354 | Geranylgeranyl transferase type I | 87.13% | 92.80% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.88% | 97.14% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 86.75% | 98.94% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.35% | 97.64% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 86.21% | 99.77% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 86.19% | 93.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.86% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.39% | 89.63% |
| CHEMBL268 | P43235 | Cathepsin K | 85.17% | 96.85% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.10% | 90.24% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.65% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.63% | 96.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.59% | 90.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.42% | 94.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.98% | 97.50% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.67% | 96.31% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 83.25% | 97.79% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.72% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.69% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.62% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.10% | 90.20% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.16% | 92.12% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.14% | 95.00% |
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 | 139583380 |
| LOTUS | LTS0013788 |
| wikiData | Q105149921 |