Wap-8294A1
| Internal ID | 0fbbfbc8-a0e8-4d1a-b849-f848b6973e58 |
| 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-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-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/C72H109N17O21/c1-8-9-11-20-42-32-55(93)79-52(37-91)68(105)87-58(60(97)61(76)98)70(107)86-51(36-90)62(99)78-35-56(94)88(6)53(30-40-18-12-10-13-19-40)69(106)85-48(29-38(2)3)65(102)80-45(23-16-27-73)63(100)81-46(25-26-57(95)96)64(101)84-50(33-54(75)92)67(104)83-49(31-41-34-77-44-22-15-14-21-43(41)44)66(103)82-47(24-17-28-74)71(108)89(7)59(39(4)5)72(109)110-42/h10,12-15,18-19,21-22,34,38-39,42,45-53,58-60,77,90-91,97H,8-9,11,16-17,20,23-33,35-37,73-74H2,1-7H3,(H2,75,92)(H2,76,98)(H,78,99)(H,79,93)(H,80,102)(H,81,100)(H,82,103)(H,83,104)(H,84,101)(H,85,106)(H,86,107)(H,87,105)(H,95,96) |
| InChI Key | FWROJRTZGTXNCS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C72H109N17O21 |
| Molecular Weight | 1548.70 g/mol |
| Exact Mass | 1547.79839355 g/mol |
| Topological Polar Surface Area (TPSA) | 610.00 Ų |
| XlogP | -3.30 |
| Atomic LogP (AlogP) | -5.27 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 19 |
| Rotatable Bonds | 26 |
| 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-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl]propanoic acid |
| 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-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-40-pentyl-3-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclotetracont-15-yl)propanoic acid |
| RefChem:194752 |
| 3-(6,18-Bis(3-aminopropyl)-24-benzyl-8,11,14,17,20,23,29,32,35,38-decahydroxy-33-(hydroxy(C-hydroxycarbonimidoyl)methyl)-12-((C-hydroxycarbonimidoyl)methyl)-30,36-bis(hydroxymethyl)-9-((1H-indol-3-yl)methyl)-4,25-dimethyl-21-(2-methylpropyl)-2,5,26-trioxo-40-pentyl-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetraconta-7,10,13,16,19,22,28,31,34,37-decaen-15-yl)propanoate |
| 3-[6,18-Bis(3-aminopropyl)-24-benzyl-8,11,14,17,20,23,29,32,35,38-decahydroxy-33-[hydroxy(C-hydroxycarbonimidoyl)methyl]-12-[(C-hydroxycarbonimidoyl)methyl]-30,36-bis(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-4,25-dimethyl-21-(2-methylpropyl)-2,5,26-trioxo-40-pentyl-3-(propan-2-yl)-1-oxa-4,7,10,13,16,19,22,25,28,31,34,37-dodecaazacyclotetraconta-7,10,13,16,19,22,28,31,34,37-decaen-15-yl]propanoate |
| SCHEMBL30382163 |
| CHEBI:223546 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7723 | 77.23% |
| Caco-2 | - | 0.8637 | 86.37% |
| Blood Brain Barrier | - | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4904 | 49.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8186 | 81.86% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.8219 | 82.19% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9643 | 96.43% |
| P-glycoprotein inhibitior | + | 0.7420 | 74.20% |
| P-glycoprotein substrate | + | 0.8903 | 89.03% |
| CYP3A4 substrate | + | 0.7478 | 74.78% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.7993 | 79.93% |
| CYP3A4 inhibition | + | 0.5448 | 54.48% |
| CYP2C9 inhibition | - | 0.7683 | 76.83% |
| CYP2C19 inhibition | - | 0.8100 | 81.00% |
| CYP2D6 inhibition | - | 0.9037 | 90.37% |
| CYP1A2 inhibition | - | 0.9168 | 91.68% |
| CYP2C8 inhibition | + | 0.7923 | 79.23% |
| CYP inhibitory promiscuity | - | 0.8887 | 88.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5800 | 58.00% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8955 | 89.55% |
| Skin irritation | - | 0.7832 | 78.32% |
| Skin corrosion | - | 0.9283 | 92.83% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7070 | 70.70% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5966 | 59.66% |
| skin sensitisation | - | 0.8871 | 88.71% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.8897 | 88.97% |
| Acute Oral Toxicity (c) | III | 0.5685 | 56.85% |
| Estrogen receptor binding | + | 0.5356 | 53.56% |
| Androgen receptor binding | + | 0.7045 | 70.45% |
| Thyroid receptor binding | + | 0.7235 | 72.35% |
| Glucocorticoid receptor binding | + | 0.8237 | 82.37% |
| Aromatase binding | + | 0.7907 | 79.07% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.6833 | 68.33% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6052 | 60.52% |
| Fish aquatic toxicity | + | 0.8448 | 84.48% |
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 | 99.96% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.93% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.59% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.22% | 97.25% |
| CHEMBL4071 | P08311 | Cathepsin G | 97.87% | 94.64% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.01% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.92% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.59% | 94.45% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.36% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.62% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.80% | 97.79% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 93.45% | 96.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.70% | 99.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 92.38% | 95.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 92.08% | 93.18% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.70% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.90% | 86.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 90.82% | 88.42% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.32% | 97.29% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.20% | 96.31% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 90.04% | 92.32% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.40% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.34% | 97.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.89% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 87.37% | 98.57% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.03% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.41% | 96.90% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.37% | 92.62% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.34% | 91.81% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.13% | 100.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.13% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.96% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.09% | 97.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.77% | 98.03% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.66% | 85.83% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.40% | 90.24% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 82.32% | 92.68% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.24% | 85.94% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 81.99% | 80.71% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.89% | 94.66% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.63% | 92.08% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.53% | 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.
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| There are no matching plants. |
| PubChem | 102439063 |
| LOTUS | LTS0232461 |
| wikiData | Q77572757 |