benzylcarbonyl-DL-Val-DL-xiThr(1)-DL-Leu-DL-Pro-DL-Val-DL-Val-DL-Val-(1)
| Internal ID | f983c145-0686-4daf-b704-4632326cfbaa |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 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]-2-[(2-phenylacetyl)amino]butanamide |
| SMILES (Canonical) | CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)CC(C)C)NC(=O)C(C(C)C)NC(=O)CC3=CC=CC=C3 |
| SMILES (Isomeric) | CC1C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)CC(C)C)NC(=O)C(C(C)C)NC(=O)CC3=CC=CC=C3 |
| InChI | InChI=1S/C43H67N7O9/c1-22(2)20-29-42(57)50-19-15-18-30(50)37(52)46-33(24(5)6)39(54)47-34(25(7)8)40(55)48-35(26(9)10)43(58)59-27(11)36(41(56)44-29)49-38(53)32(23(3)4)45-31(51)21-28-16-13-12-14-17-28/h12-14,16-17,22-27,29-30,32-36H,15,18-21H2,1-11H3,(H,44,56)(H,45,51)(H,46,52)(H,47,54)(H,48,55)(H,49,53) |
| InChI Key | RSWKXBQPPHRRRM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C43H67N7O9 |
| Molecular Weight | 826.00 g/mol |
| Exact Mass | 825.50002674 g/mol |
| Topological Polar Surface Area (TPSA) | 221.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6435 | 64.35% |
| Caco-2 | - | 0.8609 | 86.09% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4689 | 46.89% |
| OATP2B1 inhibitior | + | 0.7085 | 70.85% |
| OATP1B1 inhibitior | + | 0.8484 | 84.84% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7933 | 79.33% |
| P-glycoprotein inhibitior | + | 0.7512 | 75.12% |
| P-glycoprotein substrate | + | 0.8562 | 85.62% |
| CYP3A4 substrate | + | 0.6766 | 67.66% |
| CYP2C9 substrate | - | 0.6017 | 60.17% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.8794 | 87.94% |
| CYP2C9 inhibition | - | 0.9306 | 93.06% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9290 | 92.90% |
| CYP1A2 inhibition | - | 0.9552 | 95.52% |
| CYP2C8 inhibition | + | 0.4519 | 45.19% |
| CYP inhibitory promiscuity | - | 0.9554 | 95.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6454 | 64.54% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9121 | 91.21% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6831 | 68.31% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6927 | 69.27% |
| skin sensitisation | - | 0.8887 | 88.87% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5784 | 57.84% |
| Acute Oral Toxicity (c) | III | 0.6410 | 64.10% |
| Estrogen receptor binding | + | 0.7844 | 78.44% |
| Androgen receptor binding | + | 0.6344 | 63.44% |
| Thyroid receptor binding | + | 0.5461 | 54.61% |
| Glucocorticoid receptor binding | + | 0.6770 | 67.70% |
| Aromatase binding | + | 0.6435 | 64.35% |
| PPAR gamma | + | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.8230 | 82.30% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8917 | 89.17% |
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 | 99.87% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.99% | 85.14% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.73% | 96.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.42% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.64% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.87% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.90% | 93.00% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.03% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.91% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.02% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 88.96% | 97.64% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.01% | 94.66% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.60% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.31% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.56% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.33% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.20% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.59% | 95.83% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.54% | 90.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.08% | 98.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.69% | 93.56% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.46% | 96.61% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.06% | 96.47% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.48% | 93.67% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 80.34% | 92.12% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.20% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 78136573 |
| LOTUS | LTS0185881 |
| wikiData | Q104196906 |