butanoyl-DL-Val-DL-xiThr(1)-DL-Leu-DL-Pro-DL-Val-DL-Val-DL-Val-(1)
| Internal ID | 58009e2d-bb62-44e6-b263-b53a9ef9f6fc |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-(butanoylamino)-3-methyl-N-[7-methyl-3-(2-methylpropyl)-2,5,9,12,15,18-hexaoxo-10,13,16-tri(propan-2-yl)-8-oxa-1,4,11,14,17-pentazabicyclo[17.3.0]docosan-6-yl]butanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H67N7O9/c1-13-15-27(47)41-28(20(4)5)34(49)45-32-24(12)55-39(54)31(23(10)11)44-36(51)30(22(8)9)43-35(50)29(21(6)7)42-33(48)26-16-14-17-46(26)38(53)25(18-19(2)3)40-37(32)52/h19-26,28-32H,13-18H2,1-12H3,(H,40,52)(H,41,47)(H,42,48)(H,43,50)(H,44,51)(H,45,49) |
| InChI Key | JVEDJMVSQSKMIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H67N7O9 |
| Molecular Weight | 778.00 g/mol |
| Exact Mass | 777.50002674 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6533 | 65.33% |
| Caco-2 | - | 0.8516 | 85.16% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5088 | 50.88% |
| OATP2B1 inhibitior | + | 0.5655 | 56.55% |
| OATP1B1 inhibitior | + | 0.8348 | 83.48% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6708 | 67.08% |
| P-glycoprotein inhibitior | + | 0.7288 | 72.88% |
| P-glycoprotein substrate | + | 0.8876 | 88.76% |
| CYP3A4 substrate | + | 0.6566 | 65.66% |
| CYP2C9 substrate | + | 0.5853 | 58.53% |
| CYP2D6 substrate | - | 0.8438 | 84.38% |
| CYP3A4 inhibition | - | 0.9238 | 92.38% |
| CYP2C9 inhibition | - | 0.9352 | 93.52% |
| CYP2C19 inhibition | - | 0.9043 | 90.43% |
| CYP2D6 inhibition | - | 0.9198 | 91.98% |
| CYP1A2 inhibition | - | 0.9409 | 94.09% |
| CYP2C8 inhibition | - | 0.6144 | 61.44% |
| CYP inhibitory promiscuity | - | 0.9820 | 98.20% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6125 | 61.25% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.7964 | 79.64% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5333 | 53.33% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.6377 | 63.77% |
| Estrogen receptor binding | + | 0.7462 | 74.62% |
| Androgen receptor binding | + | 0.5487 | 54.87% |
| Thyroid receptor binding | + | 0.5418 | 54.18% |
| Glucocorticoid receptor binding | + | 0.6461 | 64.61% |
| Aromatase binding | + | 0.6757 | 67.57% |
| PPAR gamma | + | 0.6747 | 67.47% |
| Honey bee toxicity | - | 0.8292 | 82.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7699 | 76.99% |
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 | 99.74% | 98.95% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.07% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.58% | 90.08% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.21% | 85.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.88% | 94.66% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.67% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.22% | 96.09% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 93.09% | 94.50% |
| CHEMBL3468 | P55210 | Caspase-7 | 92.60% | 95.68% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.96% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.72% | 99.23% |
| CHEMBL4072 | P07858 | Cathepsin B | 91.16% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.54% | 93.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.14% | 98.59% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.01% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.16% | 91.11% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 89.04% | 96.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 88.89% | 82.38% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 88.71% | 89.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 88.52% | 92.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.69% | 90.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 87.59% | 92.12% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.57% | 95.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 87.47% | 96.39% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.46% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.39% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.39% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.86% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.29% | 96.47% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 85.22% | 98.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.14% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.66% | 96.90% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 83.61% | 97.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.18% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.99% | 97.50% |
| CHEMBL4801 | P29466 | Caspase-1 | 82.53% | 96.85% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 82.39% | 97.64% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 82.27% | 97.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.26% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.01% | 89.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.66% | 95.50% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.01% | 95.83% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.88% | 96.33% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.78% | 94.33% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.47% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.20% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78136571 |
| LOTUS | LTS0025633 |
| wikiData | Q104169900 |