Ac-DL-Tyr-DL-Pro-DL-Gln-DL-xiThr(1)-DL-Leu-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 | 7661afa5-13fd-4d4f-9845-876f0ae7c5d3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[[30-[[2-[[1-[2-acetamido-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-5-oxopentanoyl]amino]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-33-(2-methylpropyl)-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/C88H111N17O25/c1-45(2)37-61-79(118)93-57-13-7-8-34-90-71(111)32-29-59(77(116)101-66(88(127)128)40-50-20-26-54(109)27-21-50)94-76(115)60-30-33-72(112)129-44-67(102-84(123)69-15-10-36-105(69)87(126)65(100-75(57)114)39-49-18-24-53(108)25-19-49)82(121)98-63(81(120)97-62(80(119)95-60)41-51-43-91-56-12-6-5-11-55(51)56)42-73(113)130-46(3)74(85(124)99-61)103-78(117)58(28-31-70(89)110)96-83(122)68-14-9-35-104(68)86(125)64(92-47(4)106)38-48-16-22-52(107)23-17-48/h5-6,11-12,16-27,43,45-46,57-69,74,91,107-109H,7-10,13-15,28-42,44H2,1-4H3,(H2,89,110)(H,90,111)(H,92,106)(H,93,118)(H,94,115)(H,95,119)(H,96,122)(H,97,120)(H,98,121)(H,99,124)(H,100,114)(H,101,116)(H,102,123)(H,103,117)(H,127,128) |
| InChI Key | XHBISUXCZPXBOS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C88H111N17O25 |
| Molecular Weight | 1806.90 g/mol |
| Exact Mass | 1805.79370209 g/mol |
| Topological Polar Surface Area (TPSA) | 628.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | -2.48 |
| H-Bond Acceptor | 24 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 22 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7947 | 79.47% |
| Caco-2 | - | 0.8632 | 86.32% |
| Blood Brain Barrier | - | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.3909 | 39.09% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8083 | 80.83% |
| OATP1B3 inhibitior | + | 0.9284 | 92.84% |
| MATE1 inhibitior | - | 0.8409 | 84.09% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9687 | 96.87% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8754 | 87.54% |
| CYP3A4 substrate | + | 0.7645 | 76.45% |
| CYP2C9 substrate | - | 0.5998 | 59.98% |
| CYP2D6 substrate | - | 0.8450 | 84.50% |
| CYP3A4 inhibition | + | 0.6777 | 67.77% |
| CYP2C9 inhibition | - | 0.8689 | 86.89% |
| CYP2C19 inhibition | - | 0.8195 | 81.95% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | - | 0.9589 | 95.89% |
| CYP2C8 inhibition | + | 0.8392 | 83.92% |
| CYP inhibitory promiscuity | - | 0.7766 | 77.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5462 | 54.62% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7970 | 79.70% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7258 | 72.58% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.6448 | 64.48% |
| skin sensitisation | - | 0.8976 | 89.76% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7356 | 73.56% |
| Acute Oral Toxicity (c) | III | 0.5927 | 59.27% |
| Estrogen receptor binding | - | 0.5160 | 51.60% |
| Androgen receptor binding | + | 0.7104 | 71.04% |
| Thyroid receptor binding | + | 0.7738 | 77.38% |
| Glucocorticoid receptor binding | + | 0.8349 | 83.49% |
| Aromatase binding | + | 0.8169 | 81.69% |
| PPAR gamma | + | 0.7668 | 76.68% |
| Honey bee toxicity | - | 0.6092 | 60.92% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8974 | 89.74% |
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 | 99.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.70% | 91.11% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.57% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.52% | 97.64% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.74% | 95.38% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.66% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.07% | 90.08% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 97.83% | 99.52% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.48% | 90.20% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 97.42% | 88.56% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 96.50% | 98.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.04% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 95.57% | 91.81% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 95.38% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 95.32% | 91.19% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.11% | 82.38% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 95.03% | 83.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.87% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.71% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 94.31% | 92.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.65% | 89.00% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 93.65% | 97.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.50% | 100.00% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 93.02% | 92.12% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.87% | 83.82% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 92.85% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.95% | 96.47% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.80% | 98.75% |
| CHEMBL4816 | Q9Y243 | Serine/threonine-protein kinase AKT3 | 91.72% | 96.28% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.22% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.14% | 93.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 90.95% | 96.11% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 90.84% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.82% | 93.10% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.66% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.96% | 85.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.71% | 82.69% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 89.63% | 88.10% |
| CHEMBL2821 | P00748 | Coagulation factor XII | 88.67% | 96.21% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 88.50% | 96.67% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.22% | 98.59% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 87.75% | 96.03% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 87.57% | 82.86% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.97% | 95.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.90% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.59% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.10% | 91.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.86% | 95.83% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.01% | 93.00% |
| CHEMBL1921 | P47901 | Vasopressin V1b receptor | 83.65% | 92.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.38% | 100.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 83.25% | 82.50% |
| CHEMBL204 | P00734 | Thrombin | 83.02% | 96.01% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.76% | 97.23% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 82.62% | 97.64% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.61% | 95.50% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.88% | 95.71% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 80.88% | 97.79% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.86% | 96.39% |
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 | 153274456 |
| LOTUS | LTS0273534 |
| wikiData | Q104200978 |