H-DL-His-DL-Pro-DL-Lys-DL-xiHyp-DL-Asn-DL-Ser-DL-Phe-DL-Trp-OH
| Internal ID | 7991cd82-19c6-47e8-bdf9-09a2b027708e |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | 2-[[2-[[2-[[4-amino-2-[[1-[6-amino-2-[[1-[2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H65N13O12/c50-15-7-6-13-34(56-45(69)39-14-8-16-61(39)47(71)32(51)19-29-23-53-26-55-29)48(72)62-24-30(64)20-40(62)46(70)58-36(21-41(52)65)43(67)60-38(25-63)44(68)57-35(17-27-9-2-1-3-10-27)42(66)59-37(49(73)74)18-28-22-54-33-12-5-4-11-31(28)33/h1-5,9-12,22-23,26,30,32,34-40,54,63-64H,6-8,13-21,24-25,50-51H2,(H2,52,65)(H,53,55)(H,56,69)(H,57,68)(H,58,70)(H,59,66)(H,60,67)(H,73,74) |
| InChI Key | APEUIKOCSJGRBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H65N13O12 |
| Molecular Weight | 1028.10 g/mol |
| Exact Mass | 1027.48756456 g/mol |
| Topological Polar Surface Area (TPSA) | 403.00 Ų |
| XlogP | -4.90 |
| Atomic LogP (AlogP) | -3.30 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8241 | 82.41% |
| Caco-2 | - | 0.8707 | 87.07% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3924 | 39.24% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8254 | 82.54% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9209 | 92.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9565 | 95.65% |
| P-glycoprotein inhibitior | + | 0.7453 | 74.53% |
| P-glycoprotein substrate | + | 0.8370 | 83.70% |
| CYP3A4 substrate | + | 0.7454 | 74.54% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8172 | 81.72% |
| CYP3A4 inhibition | - | 0.8204 | 82.04% |
| CYP2C9 inhibition | - | 0.8893 | 88.93% |
| CYP2C19 inhibition | - | 0.8809 | 88.09% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.8619 | 86.19% |
| CYP2C8 inhibition | + | 0.7330 | 73.30% |
| CYP inhibitory promiscuity | - | 0.8194 | 81.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6317 | 63.17% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8989 | 89.89% |
| Skin irritation | - | 0.7913 | 79.13% |
| Skin corrosion | - | 0.9439 | 94.39% |
| Ames mutagenesis | - | 0.7570 | 75.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6665 | 66.65% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9021 | 90.21% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8574 | 85.74% |
| Acute Oral Toxicity (c) | III | 0.5799 | 57.99% |
| Estrogen receptor binding | + | 0.7453 | 74.53% |
| Androgen receptor binding | + | 0.6584 | 65.84% |
| Thyroid receptor binding | + | 0.6208 | 62.08% |
| Glucocorticoid receptor binding | + | 0.5891 | 58.91% |
| Aromatase binding | + | 0.6444 | 64.44% |
| PPAR gamma | + | 0.6518 | 65.18% |
| Honey bee toxicity | - | 0.7049 | 70.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | - | 0.5505 | 55.05% |
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 |
|---|---|---|---|---|
| CHEMBL1255126 | O15151 | Protein Mdm4 | 99.76% | 90.20% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.72% | 98.33% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.20% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.20% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.69% | 96.61% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.46% | 82.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 98.32% | 91.81% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.65% | 88.42% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 97.34% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 96.97% | 97.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 96.94% | 88.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.63% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.38% | 97.09% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.89% | 96.67% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.82% | 95.56% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 93.13% | 96.25% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 92.97% | 82.86% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 92.85% | 98.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 92.67% | 96.03% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.94% | 96.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.79% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.94% | 99.17% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.75% | 100.00% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 90.70% | 98.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.83% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 89.72% | 94.66% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 89.56% | 98.94% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 89.49% | 98.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.43% | 90.08% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.33% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.11% | 94.45% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.34% | 89.63% |
| CHEMBL2319 | P06870 | Kallikrein 1 | 88.10% | 90.95% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.00% | 96.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.88% | 94.62% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.74% | 93.10% |
| CHEMBL5028 | O14672 | ADAM10 | 85.55% | 97.50% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 85.25% | 92.22% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 85.22% | 91.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.01% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.96% | 100.00% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.91% | 95.00% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 84.90% | 91.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.79% | 98.75% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.63% | 95.56% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.61% | 92.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.95% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.72% | 98.59% |
| CHEMBL1741221 | Q9Y4P1 | Cysteine protease ATG4B | 83.47% | 87.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.33% | 96.85% |
| CHEMBL1808 | P12821 | Angiotensin-converting enzyme | 82.14% | 93.39% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 81.69% | 95.52% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 81.57% | 85.83% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.71% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.38% | 96.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.31% | 96.90% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.25% | 93.99% |
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 | 162844846 |
| LOTUS | LTS0262769 |
| wikiData | Q104916207 |