| Internal ID | 351b9a25-b166-491d-835d-7f835c874aa0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C68H96BrN17O17S/c1-36(2)53(82-62(96)51-21-15-29-86(51)65(99)48(80-57(91)37(3)76-35-87)31-40-22-24-42(69)25-23-40)63(97)84-55(68(5,6)7)64(98)79-47(32-41-33-75-44-19-13-12-18-43(41)44)59(93)77-45(20-14-28-74-67(72)73)58(92)81-49(34-104(101,102)103)60(94)83-54(38(4)88)66(100)85(8)50(26-27-52(70)89)61(95)78-46(56(71)90)30-39-16-10-9-11-17-39/h9-13,16-19,22-25,33,35-38,45-51,53-55,75,88H,14-15,20-21,26-32,34H2,1-8H3,(H2,70,89)(H2,71,90)(H,76,87)(H,77,93)(H,78,95)(H,79,98)(H,80,91)(H,81,92)(H,82,96)(H,83,94)(H,84,97)(H4,72,73,74)(H,101,102,103)/t37-,38-,45+,46-,47-,48+,49-,50+,51+,53-,54+,55-/m1/s1 |
| InChI Key | MDBSRIXUDOSJDF-DNWSOBOQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C68H96BrN17O17S |
| Molecular Weight | 1535.60 g/mol |
| Exact Mass | 1533.60742 g/mol |
| Topological Polar Surface Area (TPSA) | 549.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -2.23 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 39 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8264 | 82.64% |
| Caco-2 | - | 0.8661 | 86.61% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.3977 | 39.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8201 | 82.01% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9544 | 95.44% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8809 | 88.09% |
| CYP3A4 substrate | + | 0.7617 | 76.17% |
| CYP2C9 substrate | - | 0.6074 | 60.74% |
| CYP2D6 substrate | - | 0.8196 | 81.96% |
| CYP3A4 inhibition | + | 0.5450 | 54.50% |
| CYP2C9 inhibition | - | 0.7101 | 71.01% |
| CYP2C19 inhibition | - | 0.6688 | 66.88% |
| CYP2D6 inhibition | - | 0.8395 | 83.95% |
| CYP1A2 inhibition | - | 0.6958 | 69.58% |
| CYP2C8 inhibition | + | 0.8160 | 81.60% |
| CYP inhibitory promiscuity | - | 0.8491 | 84.91% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | + | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.5726 | 57.26% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8956 | 89.56% |
| Skin irritation | - | 0.7564 | 75.64% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7222 | 72.22% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.8235 | 82.35% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9722 | 97.22% |
| Acute Oral Toxicity (c) | III | 0.5679 | 56.79% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.6874 | 68.74% |
| Thyroid receptor binding | + | 0.7828 | 78.28% |
| Glucocorticoid receptor binding | + | 0.8251 | 82.51% |
| Aromatase binding | + | 0.8058 | 80.58% |
| PPAR gamma | + | 0.7571 | 75.71% |
| Honey bee toxicity | - | 0.6292 | 62.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9422 | 94.22% |
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 | 99.97% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.79% | 98.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 99.59% | 91.81% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 99.48% | 96.67% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.22% | 97.64% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.98% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.97% | 96.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.86% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.86% | 95.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.52% | 100.00% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 97.87% | 99.23% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 97.78% | 97.23% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.64% | 90.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.42% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.37% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.24% | 95.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 97.19% | 95.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.04% | 94.66% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 97.03% | 85.31% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 96.89% | 98.94% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.48% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 95.93% | 100.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 95.68% | 94.45% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.54% | 100.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 95.43% | 96.25% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.92% | 96.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 94.87% | 92.12% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.59% | 93.00% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 94.37% | 95.52% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 94.37% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.10% | 88.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.07% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 93.28% | 85.00% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 93.03% | 88.10% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 92.87% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 92.86% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.59% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.44% | 96.90% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 92.14% | 92.22% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 92.03% | 97.50% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 91.16% | 95.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.82% | 94.45% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.42% | 97.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.18% | 98.75% |
| CHEMBL2327 | P21452 | Neurokinin 2 receptor | 89.75% | 98.89% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 89.58% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.42% | 93.03% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 89.21% | 96.67% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 89.12% | 95.34% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.87% | 99.17% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 88.56% | 92.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.21% | 95.83% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.12% | 95.69% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.93% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 86.92% | 89.76% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.67% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.20% | 98.05% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.87% | 90.17% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 85.29% | 98.89% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 85.15% | 98.44% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 84.67% | 92.17% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 84.30% | 98.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.27% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.71% | 82.69% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.25% | 92.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 83.12% | 96.85% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.10% | 96.37% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.98% | 82.38% |
| CHEMBL5500 | Q92831 | Histone acetyltransferase PCAF | 82.93% | 91.96% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 82.86% | 96.28% |
| CHEMBL4789 | P35218 | Carbonic anhydrase VA | 82.42% | 96.26% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.98% | 96.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.97% | 98.59% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 81.90% | 82.50% |
| CHEMBL5646 | Q6L5J4 | FML2_HUMAN | 81.83% | 100.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 81.42% | 93.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.34% | 93.56% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.28% | 97.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.18% | 93.18% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 80.08% | 99.77% |
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 | 16144475 |
| LOTUS | LTS0177474 |
| wikiData | Q105161588 |