Wap-8294A2
| Internal ID | 450307d1-a723-42cd-992c-3a7fa48d3cb3 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[33-(2-amino-1-hydroxy-2-oxoethyl)-12-(2-amino-2-oxoethyl)-6,18-bis(3-aminopropyl)-24-benzyl-30,36-bis(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-4,25-dimethyl-40-(4-methylpentyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C73H111N17O21/c1-38(2)17-14-20-43-32-56(94)80-53(37-92)69(106)88-59(61(98)62(77)99)71(108)87-52(36-91)63(100)79-35-57(95)89(7)54(30-41-18-10-9-11-19-41)70(107)86-49(29-39(3)4)66(103)81-46(23-15-27-74)64(101)82-47(25-26-58(96)97)65(102)85-51(33-55(76)93)68(105)84-50(31-42-34-78-45-22-13-12-21-44(42)45)67(104)83-48(24-16-28-75)72(109)90(8)60(40(5)6)73(110)111-43/h9-13,18-19,21-22,34,38-40,43,46-54,59-61,78,91-92,98H,14-17,20,23-33,35-37,74-75H2,1-8H3,(H2,76,93)(H2,77,99)(H,79,100)(H,80,94)(H,81,103)(H,82,101)(H,83,104)(H,84,105)(H,85,102)(H,86,107)(H,87,108)(H,88,106)(H,96,97) |
| InChI Key | LEKBQPKGXGFBAN-UHFFFAOYSA-N |
| Popularity | 13 references in papers |
| Molecular Formula | C73H111N17O21 |
| Molecular Weight | 1562.80 g/mol |
| Exact Mass | 1561.81404362 g/mol |
| Topological Polar Surface Area (TPSA) | 610.00 Ų |
| XlogP | -3.00 |
| Atomic LogP (AlogP) | -5.02 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 26 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6624 | 66.24% |
| Caco-2 | - | 0.8635 | 86.35% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4666 | 46.66% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8310 | 83.10% |
| OATP1B3 inhibitior | + | 0.9241 | 92.41% |
| MATE1 inhibitior | - | 0.8219 | 82.19% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9600 | 96.00% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8885 | 88.85% |
| CYP3A4 substrate | + | 0.7520 | 75.20% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.7993 | 79.93% |
| CYP3A4 inhibition | - | 0.5291 | 52.91% |
| CYP2C9 inhibition | - | 0.7687 | 76.87% |
| CYP2C19 inhibition | - | 0.8078 | 80.78% |
| CYP2D6 inhibition | - | 0.9274 | 92.74% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | + | 0.7779 | 77.79% |
| CYP inhibitory promiscuity | - | 0.8942 | 89.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7814 | 78.14% |
| Skin corrosion | - | 0.9303 | 93.03% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7052 | 70.52% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8886 | 88.86% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.9281 | 92.81% |
| Acute Oral Toxicity (c) | III | 0.5609 | 56.09% |
| Estrogen receptor binding | + | 0.5292 | 52.92% |
| Androgen receptor binding | + | 0.7086 | 70.86% |
| Thyroid receptor binding | + | 0.7262 | 72.62% |
| Glucocorticoid receptor binding | + | 0.8231 | 82.31% |
| Aromatase binding | + | 0.7871 | 78.71% |
| PPAR gamma | + | 0.7809 | 78.09% |
| Honey bee toxicity | - | 0.6711 | 67.11% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7919 | 79.19% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.98% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.85% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.67% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.49% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.28% | 96.09% |
| CHEMBL4071 | P08311 | Cathepsin G | 97.50% | 94.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.36% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.90% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.99% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 95.45% | 88.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 95.03% | 96.31% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.86% | 93.18% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.78% | 96.25% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.69% | 88.42% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 92.44% | 96.47% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 90.91% | 95.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.73% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.30% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.15% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.99% | 94.75% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 88.30% | 94.66% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.20% | 97.09% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 88.15% | 92.32% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.26% | 98.57% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 85.65% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.38% | 89.00% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 85.18% | 85.83% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.99% | 97.79% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.30% | 96.90% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.76% | 98.59% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.40% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.92% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.67% | 100.00% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 82.09% | 80.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.05% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.97% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.74% | 97.14% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.77% | 97.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.41% | 96.00% |
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 | 16143496 |
| LOTUS | LTS0261720 |
| wikiData | Q105150607 |