Ac-Phe-Gly-Thr-Thr(1)-Ile-Lys(2)-Tyr-Pro-Ser(3)-Asp(1)-Trp-Glu(3)-Glu(2)-Tyr-OH
| Internal ID | f548bd2c-75b9-4eff-b0a0-10e57dc58fbe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | (2S)-2-[[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-30-[[(2S,3R)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-33-[(2S)-butan-2-yl]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decazatetracyclo[17.16.11.213,25.06,10]octatetracontane-44-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C84H106N16O24/c1-6-43(2)69-80(117)91-55-19-12-13-33-85-65(105)31-29-56(75(112)95-62(84(121)122)37-49-23-27-52(104)28-24-49)89-74(111)57-30-32-67(107)123-42-63(96-79(116)64-20-14-34-100(64)83(120)61(94-73(55)110)36-48-21-25-51(103)26-22-48)78(115)93-60(77(114)92-59(76(113)90-57)38-50-40-86-54-18-11-10-17-53(50)54)39-68(108)124-45(4)71(82(119)98-69)99-81(118)70(44(3)101)97-66(106)41-87-72(109)58(88-46(5)102)35-47-15-8-7-9-16-47/h7-11,15-18,21-28,40,43-45,55-64,69-71,86,101,103-104H,6,12-14,19-20,29-39,41-42H2,1-5H3,(H,85,105)(H,87,109)(H,88,102)(H,89,111)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,94,110)(H,95,112)(H,96,116)(H,97,106)(H,98,119)(H,99,118)(H,121,122)/t43-,44+,45+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1 |
| InChI Key | PIMZUOYZYRWJPV-HJLQLVJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C84H106N16O24 |
| Molecular Weight | 1723.80 g/mol |
| Exact Mass | 1722.75658831 g/mol |
| Topological Polar Surface Area (TPSA) | 594.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | -2.94 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7433 | 74.33% |
| Caco-2 | - | 0.8644 | 86.44% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.3477 | 34.77% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8024 | 80.24% |
| OATP1B3 inhibitior | + | 0.9212 | 92.12% |
| MATE1 inhibitior | - | 0.7409 | 74.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9765 | 97.65% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8769 | 87.69% |
| CYP3A4 substrate | + | 0.7619 | 76.19% |
| CYP2C9 substrate | - | 0.6032 | 60.32% |
| CYP2D6 substrate | - | 0.8343 | 83.43% |
| CYP3A4 inhibition | - | 0.6201 | 62.01% |
| CYP2C9 inhibition | - | 0.8852 | 88.52% |
| CYP2C19 inhibition | - | 0.8638 | 86.38% |
| CYP2D6 inhibition | - | 0.8117 | 81.17% |
| CYP1A2 inhibition | - | 0.9354 | 93.54% |
| CYP2C8 inhibition | + | 0.8371 | 83.71% |
| CYP inhibitory promiscuity | - | 0.6144 | 61.44% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5882 | 58.82% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.8021 | 80.21% |
| Skin corrosion | - | 0.9414 | 94.14% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7296 | 72.96% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8980 | 89.80% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6186 | 61.86% |
| Acute Oral Toxicity (c) | III | 0.5868 | 58.68% |
| Estrogen receptor binding | + | 0.5549 | 55.49% |
| Androgen receptor binding | + | 0.6827 | 68.27% |
| Thyroid receptor binding | + | 0.7547 | 75.47% |
| Glucocorticoid receptor binding | + | 0.8178 | 81.78% |
| Aromatase binding | + | 0.7934 | 79.34% |
| PPAR gamma | + | 0.7667 | 76.67% |
| Honey bee toxicity | - | 0.6156 | 61.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.12% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.06% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.66% | 85.14% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 98.63% | 91.71% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.97% | 96.61% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.92% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.70% | 96.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 96.81% | 97.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.28% | 90.20% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.97% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.31% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.16% | 97.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 94.97% | 98.59% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.63% | 82.38% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 94.53% | 95.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.19% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.24% | 95.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 92.26% | 92.67% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 92.05% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.99% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.83% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.39% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.78% | 95.83% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.75% | 92.97% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.47% | 96.11% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 89.02% | 96.69% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.40% | 91.81% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.18% | 89.50% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 88.15% | 99.52% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.84% | 95.50% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 87.37% | 96.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.89% | 91.19% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 86.19% | 88.10% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.05% | 83.10% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.93% | 96.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.88% | 99.17% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.20% | 95.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.95% | 92.12% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.53% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.07% | 94.66% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.81% | 96.39% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.62% | 98.05% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 83.37% | 89.33% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.15% | 100.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.10% | 82.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.34% | 96.90% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 80.95% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.94% | 95.00% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 80.89% | 90.65% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.33% | 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.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 163105513 |
| LOTUS | LTS0254690 |
| wikiData | Q105209604 |