Ac-DL-Tyr-Gly-Gly-DL-xiThr(1)-DL-Phe-DL-Lys(2)-DL-Tyr-DL-Pro-DL-Ser(3)-DL-Asp(1)-DL-Trp-DL-Glu(3)-DL-Glu(2)-DL-Tyr-OH
| Internal ID | 19b0e22b-4d27-428e-a0b0-e3864d1ad034 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[[30-[[2-[[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-33-benzyl-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) | CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CC9=CC=CC=C9)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)NC2CCCCNC(=O)CCC(NC(=O)C3CCC(=O)OCC(C(=O)NC(CC(=O)O1)C(=O)NC(C(=O)N3)CC4=CNC5=CC=CC=C54)NC(=O)C6CCCN6C(=O)C(NC2=O)CC7=CC=C(C=C7)O)C(=O)NC(CC8=CC=C(C=C8)O)C(=O)O)CC9=CC=CC=C9)NC(=O)CNC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C |
| InChI | InChI=1S/C85H100N16O24/c1-45-73(100-70(108)43-88-69(107)42-89-74(111)60(90-46(2)102)36-48-17-23-52(103)24-18-48)83(120)96-61(35-47-11-4-3-5-12-47)78(115)91-57-15-8-9-33-86-68(106)31-29-58(77(114)98-65(85(122)123)38-50-21-27-54(105)28-22-50)92-76(113)59-30-32-71(109)124-44-66(99-82(119)67-16-10-34-101(67)84(121)64(97-75(57)112)37-49-19-25-53(104)26-20-49)81(118)95-63(40-72(110)125-45)80(117)94-62(79(116)93-59)39-51-41-87-56-14-7-6-13-55(51)56/h3-7,11-14,17-28,41,45,57-67,73,87,103-105H,8-10,15-16,29-40,42-44H2,1-2H3,(H,86,106)(H,88,107)(H,89,111)(H,90,102)(H,91,115)(H,92,113)(H,93,116)(H,94,117)(H,95,118)(H,96,120)(H,97,112)(H,98,114)(H,99,119)(H,100,108)(H,122,123) |
| InChI Key | GZWAMQUNOCFCLH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C85H100N16O24 |
| Molecular Weight | 1729.80 g/mol |
| Exact Mass | 1728.70963812 g/mol |
| Topological Polar Surface Area (TPSA) | 594.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | -2.79 |
| H-Bond Acceptor | 23 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 20 |
| DTXSID801335101 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7356 | 73.56% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4910 | 49.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8071 | 80.71% |
| OATP1B3 inhibitior | + | 0.9282 | 92.82% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.7422 | 74.22% |
| P-glycoprotein substrate | + | 0.8712 | 87.12% |
| CYP3A4 substrate | + | 0.7602 | 76.02% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.8451 | 84.51% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.8901 | 89.01% |
| CYP2C19 inhibition | - | 0.7972 | 79.72% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | - | 0.9391 | 93.91% |
| CYP2C8 inhibition | + | 0.8278 | 82.78% |
| CYP inhibitory promiscuity | - | 0.6300 | 63.00% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5876 | 58.76% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.8957 | 89.57% |
| Skin irritation | - | 0.8059 | 80.59% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7257 | 72.57% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.9055 | 90.55% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7923 | 79.23% |
| Acute Oral Toxicity (c) | III | 0.6192 | 61.92% |
| Estrogen receptor binding | + | 0.5527 | 55.27% |
| Androgen receptor binding | + | 0.6731 | 67.31% |
| Thyroid receptor binding | + | 0.7261 | 72.61% |
| Glucocorticoid receptor binding | + | 0.7995 | 79.95% |
| Aromatase binding | + | 0.7845 | 78.45% |
| PPAR gamma | + | 0.7409 | 74.09% |
| Honey bee toxicity | - | 0.6366 | 63.66% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8034 | 80.34% |
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 | 99.99% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.34% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.15% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.38% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.62% | 91.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.19% | 88.56% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 97.13% | 99.52% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 97.06% | 97.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 96.83% | 95.38% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 96.23% | 90.20% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.05% | 99.23% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.99% | 96.31% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.80% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 93.29% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 93.11% | 96.61% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 92.96% | 96.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.95% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.73% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.38% | 97.09% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 92.02% | 89.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.00% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.71% | 85.14% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.51% | 91.81% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.40% | 95.89% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.31% | 82.38% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 91.25% | 96.39% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 91.23% | 83.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.07% | 92.97% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.92% | 96.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.92% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.80% | 99.17% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 87.49% | 88.10% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.45% | 92.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.13% | 92.12% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.69% | 83.82% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.07% | 95.83% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 84.97% | 98.24% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 84.14% | 82.86% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.11% | 95.00% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 83.55% | 96.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.20% | 95.50% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 82.12% | 82.50% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 82.03% | 90.65% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.08% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.26% | 95.71% |
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| PubChem | 16173131 |
| LOTUS | LTS0192277 |
| wikiData | Q104887226 |