butanoyl-DL-Pro-DL-Ala-DL-Val-DL-Leu-DL-xiIle-DL-xiThr(1)-DL-Val-DL-Val-DL-Val-DL-Ala-bAla-DL-Pro-DL-Val-(1)
| Internal ID | b833b0f3-7b83-4548-8375-95d3cf1707af |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 1-butanoyl-N-[1-[[1-[[1-[[1-[[7,20-dimethyl-2,6,9,12,15,18,22,25-octaoxo-10,13,16,23-tetra(propan-2-yl)-21-oxa-1,5,8,11,14,17,24-heptazabicyclo[24.3.0]nonacosan-19-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]pyrrolidine-2-carboxamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C64H109N13O15/c1-19-23-44(78)76-28-21-24-42(76)56(83)66-39(17)54(81)69-47(33(7)8)59(86)68-41(30-31(3)4)55(82)74-51(37(15)20-2)62(89)75-52-40(18)92-64(91)50(36(13)14)73-57(84)43-25-22-29-77(43)45(79)26-27-65-53(80)38(16)67-58(85)46(32(5)6)70-60(87)48(34(9)10)71-61(88)49(35(11)12)72-63(52)90/h31-43,46-52H,19-30H2,1-18H3,(H,65,80)(H,66,83)(H,67,85)(H,68,86)(H,69,81)(H,70,87)(H,71,88)(H,72,90)(H,73,84)(H,74,82)(H,75,89) |
| InChI Key | JQWFRQJTZVLPIQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C64H109N13O15 |
| Molecular Weight | 1300.60 g/mol |
| Exact Mass | 1299.81660982 g/mol |
| Topological Polar Surface Area (TPSA) | 387.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 21 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6442 | 64.42% |
| Caco-2 | - | 0.8582 | 85.82% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.6470 | 64.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8203 | 82.03% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9803 | 98.03% |
| P-glycoprotein inhibitior | + | 0.7434 | 74.34% |
| P-glycoprotein substrate | + | 0.8857 | 88.57% |
| CYP3A4 substrate | + | 0.7305 | 73.05% |
| CYP2C9 substrate | - | 0.7646 | 76.46% |
| CYP2D6 substrate | - | 0.8398 | 83.98% |
| CYP3A4 inhibition | - | 0.9062 | 90.62% |
| CYP2C9 inhibition | - | 0.9039 | 90.39% |
| CYP2C19 inhibition | - | 0.8759 | 87.59% |
| CYP2D6 inhibition | - | 0.9160 | 91.60% |
| CYP1A2 inhibition | - | 0.9368 | 93.68% |
| CYP2C8 inhibition | + | 0.7148 | 71.48% |
| CYP inhibitory promiscuity | - | 0.9735 | 97.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5822 | 58.22% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7923 | 79.23% |
| Skin corrosion | - | 0.9113 | 91.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7242 | 72.42% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6894 | 68.94% |
| skin sensitisation | - | 0.8866 | 88.66% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.5489 | 54.89% |
| Acute Oral Toxicity (c) | III | 0.6252 | 62.52% |
| Estrogen receptor binding | + | 0.7296 | 72.96% |
| Androgen receptor binding | + | 0.7346 | 73.46% |
| Thyroid receptor binding | + | 0.5661 | 56.61% |
| Glucocorticoid receptor binding | + | 0.7039 | 70.39% |
| Aromatase binding | + | 0.7076 | 70.76% |
| PPAR gamma | + | 0.7738 | 77.38% |
| Honey bee toxicity | - | 0.7151 | 71.51% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.7204 | 72.04% |
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 |
|---|---|---|---|---|
| CHEMBL3837 | P07711 | Cathepsin L | 99.93% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.88% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.14% | 96.31% |
| CHEMBL3468 | P55210 | Caspase-7 | 99.12% | 95.68% |
| CHEMBL4801 | P29466 | Caspase-1 | 98.80% | 96.85% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 98.38% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.95% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.77% | 93.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.52% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 97.51% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 97.32% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.30% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 96.73% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 96.50% | 98.33% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 94.78% | 92.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.65% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.53% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.49% | 97.64% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 93.15% | 97.29% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.90% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.95% | 98.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.47% | 90.71% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 91.20% | 97.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.82% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 90.67% | 97.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.56% | 93.03% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.20% | 99.18% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.81% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.78% | 96.47% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 89.66% | 94.50% |
| CHEMBL3691 | Q13822 | Autotaxin | 89.41% | 96.39% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.40% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.18% | 85.14% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.76% | 95.93% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 88.60% | 95.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.65% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.56% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 86.66% | 96.67% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.39% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.30% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.16% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 85.89% | 90.93% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.73% | 88.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.68% | 95.38% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.46% | 95.51% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.29% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.24% | 94.33% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.16% | 98.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.15% | 82.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.97% | 93.10% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 84.68% | 88.42% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 84.52% | 98.94% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.51% | 98.10% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.69% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 83.15% | 96.11% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 82.94% | 97.86% |
| CHEMBL3776 | Q14790 | Caspase-8 | 81.55% | 97.06% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.41% | 96.33% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.04% | 95.62% |
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 | 139588768 |
| LOTUS | LTS0152866 |
| wikiData | Q104169790 |