Wewakpeptin A
| Internal ID | ac4b2927-2f06-4a60-86ca-81fc68b53258 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,9S,12S,15S,18S,21S,25R,28S,31S)-21-[(2S)-butan-2-yl]-13,16,18,19,24,24-hexamethyl-25-pent-4-ynyl-9,12,15,28-tetra(propan-2-yl)-10,26-dioxa-1,7,13,16,19,22,29-heptazatricyclo[29.3.0.03,7]tetratriacontane-2,8,11,14,17,20,23,27,30-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C52H85N7O11/c1-18-20-21-26-37-52(13,14)51(68)54-39(33(11)19-2)46(63)55(15)34(12)44(61)56(16)40(30(5)6)47(64)57(17)41(31(7)8)50(67)70-42(32(9)10)48(65)59-28-23-25-36(59)45(62)58-27-22-24-35(58)43(60)53-38(29(3)4)49(66)69-37/h1,29-42H,19-28H2,2-17H3,(H,53,60)(H,54,68)/t33-,34-,35-,36-,37+,38-,39-,40-,41-,42-/m0/s1 |
| InChI Key | ZADWIGJGAWOIKB-RCNMYSQZSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C52H85N7O11 |
| Molecular Weight | 984.30 g/mol |
| Exact Mass | 983.63070655 g/mol |
| Topological Polar Surface Area (TPSA) | 212.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8516 | 85.16% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6215 | 62.15% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.8232 | 82.32% |
| OATP1B3 inhibitior | + | 0.9180 | 91.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8940 | 89.40% |
| P-glycoprotein inhibitior | + | 0.7566 | 75.66% |
| P-glycoprotein substrate | + | 0.8277 | 82.77% |
| CYP3A4 substrate | + | 0.7027 | 70.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.8567 | 85.67% |
| CYP2C9 inhibition | - | 0.8300 | 83.00% |
| CYP2C19 inhibition | - | 0.7626 | 76.26% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.9032 | 90.32% |
| CYP2C8 inhibition | + | 0.5692 | 56.92% |
| CYP inhibitory promiscuity | - | 0.9608 | 96.08% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5436 | 54.36% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9022 | 90.22% |
| Skin irritation | - | 0.7855 | 78.55% |
| Skin corrosion | - | 0.8971 | 89.71% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3726 | 37.26% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6469 | 64.69% |
| Acute Oral Toxicity (c) | III | 0.6637 | 66.37% |
| Estrogen receptor binding | + | 0.8111 | 81.11% |
| Androgen receptor binding | + | 0.7156 | 71.56% |
| Thyroid receptor binding | + | 0.5928 | 59.28% |
| Glucocorticoid receptor binding | + | 0.6955 | 69.55% |
| Aromatase binding | + | 0.6530 | 65.30% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.7552 | 75.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8021 | 80.21% |
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 | 99.16% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 99.11% | 96.61% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.83% | 96.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.70% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.51% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.82% | 90.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 96.61% | 82.38% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.98% | 94.66% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.53% | 95.92% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 95.23% | 92.12% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 94.87% | 97.05% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.52% | 94.75% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.13% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 92.89% | 95.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.89% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.38% | 90.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.05% | 98.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.53% | 92.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.42% | 97.79% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.54% | 98.59% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.50% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.23% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.10% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.21% | 90.71% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.75% | 98.57% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 87.95% | 88.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.27% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.21% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.04% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.57% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.30% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.24% | 93.40% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 84.62% | 95.36% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 84.55% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.25% | 96.47% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 84.18% | 94.50% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 84.06% | 95.34% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.96% | 86.33% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.83% | 95.50% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 83.14% | 94.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.10% | 98.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.91% | 100.00% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 82.07% | 92.00% |
| CHEMBL228 | P31645 | Serotonin transporter | 81.75% | 95.51% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.65% | 97.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.54% | 93.00% |
| CHEMBL3691 | Q13822 | Autotaxin | 80.87% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.83% | 89.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.32% | 91.76% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.20% | 97.64% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.01% | 93.03% |
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 | 11205367 |
| LOTUS | LTS0187201 |
| wikiData | Q77379883 |