Polydiscamide B
| Internal ID | 95b713a4-9ead-41d9-a5a6-f3fcf326e777 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 2-[(3R,6S,9S,10R,13R,16S)-6-(3-amino-3-oxopropyl)-9-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-3-(4-bromophenyl)-2-[[(2R)-2-formamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoyl]amino]-3,3-dimethylpentanoyl]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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C75H109BrN18O21S/c1-12-75(9,10)59(91-67(106)58(74(6,7)8)90-66(105)53-22-16-30-93(53)69(108)48(85-60(99)39(4)82-37-95)32-41-23-25-43(76)26-24-41)68(107)84-47(33-42-35-81-45-19-14-13-18-44(42)45)62(101)83-46(20-15-29-80-73(78)79)61(100)87-50(36-116(112,113)114)63(102)89-57-40(5)115-72(111)49(34-55(97)98)86-65(104)52-21-17-31-94(52)71(110)56(38(2)3)88-64(103)51(27-28-54(77)96)92(11)70(57)109/h13-14,18-19,23-26,35,37-40,46-53,56-59,81H,12,15-17,20-22,27-34,36H2,1-11H3,(H2,77,96)(H,82,95)(H,83,101)(H,84,107)(H,85,99)(H,86,104)(H,87,100)(H,88,103)(H,89,102)(H,90,105)(H,91,106)(H,97,98)(H4,78,79,80)(H,112,113,114)/t39-,40-,46+,47-,48+,49-,50-,51+,52+,53+,56-,57+,58+,59-/m1/s1 |
| InChI Key | SVMYZZWGWZMWMH-SRZFOLISSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C75H109BrN18O21S |
| Molecular Weight | 1710.70 g/mol |
| Exact Mass | 1708.69188 g/mol |
| Topological Polar Surface Area (TPSA) | 602.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | -2.21 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 16 |
| Rotatable Bonds | 35 |
| Q15424804 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8308 | 83.08% |
| Caco-2 | - | 0.8629 | 86.29% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7997 | 79.97% |
| OATP1B3 inhibitior | + | 0.9263 | 92.63% |
| MATE1 inhibitior | - | 0.7609 | 76.09% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9655 | 96.55% |
| P-glycoprotein inhibitior | + | 0.7419 | 74.19% |
| P-glycoprotein substrate | + | 0.8735 | 87.35% |
| CYP3A4 substrate | + | 0.7662 | 76.62% |
| CYP2C9 substrate | + | 0.5974 | 59.74% |
| CYP2D6 substrate | - | 0.8504 | 85.04% |
| CYP3A4 inhibition | - | 0.6448 | 64.48% |
| CYP2C9 inhibition | - | 0.6963 | 69.63% |
| CYP2C19 inhibition | - | 0.6529 | 65.29% |
| CYP2D6 inhibition | - | 0.8477 | 84.77% |
| CYP1A2 inhibition | - | 0.6999 | 69.99% |
| CYP2C8 inhibition | + | 0.8558 | 85.58% |
| CYP inhibitory promiscuity | - | 0.8364 | 83.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9757 | 97.57% |
| Eye irritation | - | 0.8953 | 89.53% |
| Skin irritation | - | 0.7553 | 75.53% |
| Skin corrosion | - | 0.9081 | 90.81% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7107 | 71.07% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5277 | 52.77% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8424 | 84.24% |
| Acute Oral Toxicity (c) | III | 0.5745 | 57.45% |
| Estrogen receptor binding | - | 0.5782 | 57.82% |
| Androgen receptor binding | + | 0.7340 | 73.40% |
| Thyroid receptor binding | + | 0.8236 | 82.36% |
| Glucocorticoid receptor binding | + | 0.8510 | 85.10% |
| Aromatase binding | + | 0.8284 | 82.84% |
| PPAR gamma | + | 0.7861 | 78.61% |
| Honey bee toxicity | - | 0.6060 | 60.60% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 99.98% | 96.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.92% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 99.65% | 97.64% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.54% | 96.61% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.40% | 98.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 99.31% | 94.66% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 99.18% | 95.56% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 99.16% | 96.76% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 99.15% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.05% | 96.09% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 98.92% | 92.12% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 98.47% | 95.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 97.77% | 99.52% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 97.57% | 82.38% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 97.23% | 88.42% |
| CHEMBL3729 | P22748 | Carbonic anhydrase IV | 96.53% | 99.23% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 96.31% | 97.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 96.00% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.98% | 90.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 95.34% | 96.47% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 95.31% | 98.24% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 94.80% | 95.92% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.78% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 94.15% | 91.81% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.66% | 97.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.61% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 93.06% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.99% | 94.75% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 92.77% | 96.90% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.75% | 88.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.68% | 93.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 92.57% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 91.63% | 96.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.62% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL4393 | P39900 | Matrix metalloproteinase 12 | 91.39% | 92.22% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.77% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 90.53% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.48% | 92.97% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 90.30% | 100.00% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 90.17% | 97.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.94% | 97.14% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.85% | 95.69% |
| CHEMBL4801 | P29466 | Caspase-1 | 89.32% | 96.85% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.26% | 98.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.39% | 89.63% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 88.06% | 98.44% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.70% | 96.38% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 87.40% | 88.10% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.07% | 93.03% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.35% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.27% | 82.69% |
| CHEMBL283 | P08254 | Matrix metalloproteinase 3 | 86.03% | 97.29% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 85.83% | 98.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.48% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.36% | 94.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 84.87% | 96.67% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 84.83% | 95.00% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 84.62% | 95.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.77% | 85.31% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.62% | 96.11% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 82.06% | 92.86% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.00% | 97.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.82% | 99.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.43% | 97.25% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.42% | 97.00% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.24% | 95.48% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 80.94% | 95.52% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.80% | 95.71% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 80.11% | 97.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.05% | 95.50% |
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 | 25077700 |
| LOTUS | LTS0229268 |
| wikiData | Q15424804 |