For-DL-Ala-DL-Phe(4-Br)-DL-Pro-DL-Val-DL-Gly(tBu)-DL-Trp-DL-Arg-DL-Cys(O3H)-DL-xiThr(1)-DL-N(Me)Gln-DL-Val-DL-Pro-DL-Asp-(1)
| Internal ID | 8d531ce7-ebe0-4f3d-98f4-b8c479120c84 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[6-(3-amino-3-oxopropyl)-9-[[2-[[2-[[2-[[2-[[2-[[1-[3-(4-bromophenyl)-2-(2-formamidopropanoylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfopropanoyl]amino]-7,10-dimethyl-2,5,8,12,15-pentaoxo-3-propan-2-yl-11-oxa-1,4,7,14-tetrazabicyclo[14.3.0]nonadecan-13-yl]acetic acid |
| SMILES (Canonical) | CC1C(C(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O1)CC(=O)O)C(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)Br)NC(=O)C(C)NC=O |
| SMILES (Isomeric) | CC1C(C(=O)N(C(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)O1)CC(=O)O)C(C)C)CCC(=O)N)C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(C(C)(C)C)NC(=O)C(C(C)C)NC(=O)C5CCCN5C(=O)C(CC6=CC=C(C=C6)Br)NC(=O)C(C)NC=O |
| InChI | InChI=1S/C73H105BrN18O21S/c1-36(2)55(86-65(103)52-20-14-28-91(52)68(106)47(83-59(97)38(5)80-35-93)30-40-21-23-42(74)24-22-40)66(104)89-58(73(7,8)9)67(105)82-46(31-41-33-79-44-17-12-11-16-43(41)44)61(99)81-45(18-13-27-78-72(76)77)60(98)85-49(34-114(110,111)112)62(100)88-57-39(6)113-71(109)48(32-54(95)96)84-64(102)51-19-15-29-92(51)70(108)56(37(3)4)87-63(101)50(25-26-53(75)94)90(10)69(57)107/h11-12,16-17,21-24,33,35-39,45-52,55-58,79H,13-15,18-20,25-32,34H2,1-10H3,(H2,75,94)(H,80,93)(H,81,99)(H,82,105)(H,83,97)(H,84,102)(H,85,98)(H,86,103)(H,87,101)(H,88,100)(H,89,104)(H,95,96)(H4,76,77,78)(H,110,111,112) |
| InChI Key | JYQSNSNXXDQETE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C73H105BrN18O21S |
| Molecular Weight | 1682.70 g/mol |
| Exact Mass | 1680.66058 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -2.99 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 34 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7256 | 72.56% |
| Caco-2 | - | 0.8640 | 86.40% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4581 | 45.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8006 | 80.06% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9638 | 96.38% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8738 | 87.38% |
| CYP3A4 substrate | + | 0.7665 | 76.65% |
| CYP2C9 substrate | + | 0.5974 | 59.74% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6610 | 66.10% |
| CYP2C9 inhibition | - | 0.7119 | 71.19% |
| CYP2C19 inhibition | - | 0.6634 | 66.34% |
| CYP2D6 inhibition | - | 0.8519 | 85.19% |
| CYP1A2 inhibition | - | 0.7046 | 70.46% |
| CYP2C8 inhibition | + | 0.8510 | 85.10% |
| CYP inhibitory promiscuity | - | 0.8510 | 85.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5581 | 55.81% |
| Eye corrosion | - | 0.9759 | 97.59% |
| Eye irritation | - | 0.8954 | 89.54% |
| Skin irritation | - | 0.7555 | 75.55% |
| Skin corrosion | - | 0.9082 | 90.82% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5152 | 51.52% |
| skin sensitisation | - | 0.8258 | 82.58% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | III | 0.5744 | 57.44% |
| Estrogen receptor binding | - | 0.5317 | 53.17% |
| Androgen receptor binding | + | 0.7234 | 72.34% |
| Thyroid receptor binding | + | 0.8045 | 80.45% |
| Glucocorticoid receptor binding | + | 0.8413 | 84.13% |
| Aromatase binding | + | 0.8246 | 82.46% |
| PPAR gamma | + | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.6088 | 60.88% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 |
|---|---|---|---|---|
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.96% | 96.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.93% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.72% | 96.61% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.56% | 97.64% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.46% | 98.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.28% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.23% | 90.08% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.21% | 94.66% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.66% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 98.63% | 96.76% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 98.45% | 92.12% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.24% | 95.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.72% | 88.42% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.18% | 82.38% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 96.45% | 99.52% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.95% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.81% | 90.93% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 95.78% | 99.23% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 94.63% | 96.47% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 94.42% | 96.67% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.08% | 93.00% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.02% | 88.56% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 93.67% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.43% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.00% | 97.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.44% | 96.90% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 92.17% | 97.56% |
| CHEMBL5028 | O14672 | ADAM10 | 92.11% | 97.50% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 92.07% | 92.22% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 91.75% | 98.24% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 91.27% | 91.81% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.22% | 89.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 91.09% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.53% | 97.14% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 90.35% | 97.31% |
| CHEMBL4801 | P29466 | Caspase-1 | 90.25% | 96.85% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.15% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.97% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.85% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.77% | 92.97% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.70% | 85.31% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.64% | 95.92% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.28% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 89.07% | 98.44% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.78% | 93.56% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 88.51% | 88.10% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 87.93% | 98.05% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.69% | 99.17% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 87.43% | 96.67% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 87.40% | 82.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.21% | 95.00% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.63% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.40% | 98.75% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 86.40% | 94.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.92% | 95.00% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 85.61% | 97.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.43% | 91.19% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.26% | 96.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.04% | 82.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.75% | 95.62% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.73% | 93.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.98% | 96.00% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 81.16% | 96.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.81% | 85.14% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.76% | 97.50% |
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 | 163024551 |
| LOTUS | LTS0101367 |
| wikiData | Q105137156 |