N(1)Gly-DL-Pro-DL-Pro-Gly-DL-Asp-DL-Arg-DL-xiIle-DL-Glu(1)-DL-Phe-Gly-DL-Val-DL-Leu-DL-Ala-DL-Gln-DL-Leu-DL-Pro-Gly-OH
| Internal ID | 1da82cfd-6c69-4186-b9bf-f45a58fa3bc2 |
| Taxonomy | Organic Polymers > Polypeptides |
| IUPAC Name | 2-[14-[[1-[[2-[[1-[[1-[[1-[[5-amino-1-[[1-[2-(carboxymethylcarbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-17-butan-2-yl-20-[3-(diaminomethylideneamino)propyl]-2,8,11,16,19,22,25,28-octaoxo-1,7,10,15,18,21,24,27-octazatricyclo[27.3.0.03,7]dotriacontan-23-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C78H121N21O22/c1-10-43(8)64-75(119)91-48(25-27-57(101)83-38-60(104)97-29-17-23-55(97)77(121)99-31-16-22-54(99)72(116)85-36-58(102)88-51(35-61(105)106)71(115)90-46(69(113)96-64)20-14-28-82-78(80)81)67(111)92-50(34-45-18-12-11-13-19-45)66(110)84-37-59(103)95-63(42(6)7)74(118)93-49(32-40(2)3)70(114)87-44(9)65(109)89-47(24-26-56(79)100)68(112)94-52(33-41(4)5)76(120)98-30-15-21-53(98)73(117)86-39-62(107)108/h11-13,18-19,40-44,46-55,63-64H,10,14-17,20-39H2,1-9H3,(H2,79,100)(H,83,101)(H,84,110)(H,85,116)(H,86,117)(H,87,114)(H,88,102)(H,89,109)(H,90,115)(H,91,119)(H,92,111)(H,93,118)(H,94,112)(H,95,103)(H,96,113)(H,105,106)(H,107,108)(H4,80,81,82) |
| InChI Key | FUHIJKMLJFMUPU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C78H121N21O22 |
| Molecular Weight | 1704.90 g/mol |
| Exact Mass | 1703.89950457 g/mol |
| Topological Polar Surface Area (TPSA) | 650.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -6.00 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 36 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7692 | 76.92% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.5510 | 55.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8096 | 80.96% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9750 | 97.50% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8854 | 88.54% |
| CYP3A4 substrate | + | 0.7621 | 76.21% |
| CYP2C9 substrate | + | 0.6105 | 61.05% |
| CYP2D6 substrate | - | 0.8374 | 83.74% |
| CYP3A4 inhibition | - | 0.9614 | 96.14% |
| CYP2C9 inhibition | - | 0.8731 | 87.31% |
| CYP2C19 inhibition | - | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.8718 | 87.18% |
| CYP2C8 inhibition | + | 0.8380 | 83.80% |
| CYP inhibitory promiscuity | - | 0.9888 | 98.88% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6326 | 63.26% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7671 | 76.71% |
| Skin corrosion | - | 0.9245 | 92.45% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7112 | 71.12% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.6237 | 62.37% |
| Acute Oral Toxicity (c) | III | 0.5233 | 52.33% |
| Estrogen receptor binding | - | 0.5078 | 50.78% |
| Androgen receptor binding | + | 0.7209 | 72.09% |
| Thyroid receptor binding | + | 0.7450 | 74.50% |
| Glucocorticoid receptor binding | + | 0.8261 | 82.61% |
| Aromatase binding | + | 0.7971 | 79.71% |
| PPAR gamma | + | 0.7651 | 76.51% |
| Honey bee toxicity | - | 0.6346 | 63.46% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7985 | 79.85% |
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 | 100.00% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.62% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.56% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.44% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.26% | 96.09% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.03% | 98.33% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 98.97% | 82.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 98.96% | 94.66% |
| CHEMBL236 | P41143 | Delta opioid receptor | 98.92% | 99.35% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 98.88% | 94.45% |
| CHEMBL1801 | P00747 | Plasminogen | 98.78% | 92.44% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 98.64% | 96.67% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 97.83% | 98.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.71% | 89.63% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.49% | 82.69% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.12% | 98.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.72% | 97.14% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 96.64% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 96.04% | 88.42% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.93% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.75% | 94.45% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 95.70% | 97.23% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 95.42% | 95.52% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 95.32% | 93.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.06% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.75% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 94.45% | 90.71% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 93.82% | 96.31% |
| CHEMBL4071 | P08311 | Cathepsin G | 93.79% | 94.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 92.33% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.33% | 95.56% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 92.26% | 97.43% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.06% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 91.86% | 95.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.30% | 93.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 90.45% | 91.81% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.43% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.18% | 95.89% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 90.05% | 96.67% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 90.00% | 83.14% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.47% | 96.85% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.60% | 98.59% |
| CHEMBL204 | P00734 | Thrombin | 88.40% | 96.01% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.19% | 95.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 87.74% | 96.11% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.36% | 96.03% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.21% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.57% | 98.75% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.49% | 98.05% |
| CHEMBL5028 | O14672 | ADAM10 | 86.37% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.26% | 98.10% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 86.07% | 89.33% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.94% | 90.20% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 85.92% | 82.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 85.86% | 90.65% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.53% | 88.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.38% | 96.90% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.51% | 96.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 84.23% | 95.62% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 83.75% | 96.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.35% | 92.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.30% | 95.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 83.27% | 96.25% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.73% | 92.12% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 82.33% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.10% | 99.23% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 80.81% | 99.23% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.07% | 100.00% |
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.
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| There are no matching plants. |
| PubChem | 162814842 |
| LOTUS | LTS0223745 |
| wikiData | Q104166785 |