deamino-hLeu-Gly-DL-xiThr(1)-DL-Tyr-DL-Trp-DL-xiThr-DL-xiIle-DL-Val-(1)
| Internal ID | 2880c7a0-1a21-4f15-9477-89a1892dd9e4 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | N-[2-[[6-butan-2-yl-9-(1-hydroxyethyl)-15-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-19-methyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-2-oxoethyl]-5-methylhexanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C48H68N8O11/c1-9-27(6)40-45(63)54-39(26(4)5)48(66)67-29(8)42(53-38(60)24-50-37(59)16-12-13-25(2)3)47(65)52-35(21-30-17-19-32(58)20-18-30)43(61)51-36(44(62)56-41(28(7)57)46(64)55-40)22-31-23-49-34-15-11-10-14-33(31)34/h10-11,14-15,17-20,23,25-29,35-36,39-42,49,57-58H,9,12-13,16,21-22,24H2,1-8H3,(H,50,59)(H,51,61)(H,52,65)(H,53,60)(H,54,63)(H,55,64)(H,56,62) |
| InChI Key | NEXGSZAIWOZENU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H68N8O11 |
| Molecular Weight | 933.10 g/mol |
| Exact Mass | 932.50075501 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 1.54 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 10 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8893 | 88.93% |
| Caco-2 | - | 0.8768 | 87.68% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4556 | 45.56% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.8207 | 82.07% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.6667 | 66.67% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9578 | 95.78% |
| P-glycoprotein inhibitior | + | 0.7437 | 74.37% |
| P-glycoprotein substrate | + | 0.8564 | 85.64% |
| CYP3A4 substrate | + | 0.7241 | 72.41% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | - | 0.6218 | 62.18% |
| CYP2C9 inhibition | - | 0.8699 | 86.99% |
| CYP2C19 inhibition | - | 0.8423 | 84.23% |
| CYP2D6 inhibition | - | 0.8637 | 86.37% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | + | 0.7179 | 71.79% |
| CYP inhibitory promiscuity | - | 0.6518 | 65.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6192 | 61.92% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9090 | 90.90% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4200 | 42.00% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5917 | 59.17% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9141 | 91.41% |
| Acute Oral Toxicity (c) | III | 0.6270 | 62.70% |
| Estrogen receptor binding | + | 0.8332 | 83.32% |
| Androgen receptor binding | + | 0.6773 | 67.73% |
| Thyroid receptor binding | + | 0.5855 | 58.55% |
| Glucocorticoid receptor binding | + | 0.6442 | 64.42% |
| Aromatase binding | + | 0.6352 | 63.52% |
| PPAR gamma | + | 0.8024 | 80.24% |
| Honey bee toxicity | - | 0.7100 | 71.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9660 | 96.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.59% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.41% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.72% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.52% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 94.34% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.71% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.21% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.70% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.62% | 98.59% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.87% | 98.57% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.83% | 97.64% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.28% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.91% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.18% | 90.93% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.82% | 99.23% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.29% | 88.56% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.15% | 92.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.75% | 96.47% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.19% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.63% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.45% | 97.09% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.17% | 96.37% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.94% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.77% | 94.73% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.56% | 96.67% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 84.39% | 88.10% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 84.28% | 93.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.90% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.49% | 85.14% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 82.90% | 89.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.10% | 96.90% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.83% | 96.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73819227 |
| LOTUS | LTS0134677 |
| wikiData | Q105178255 |