L-Isoleucine, N2-acetyl-L-glutaminyl-3-hydroxy-4-methylprolyl-L-leucyl-(alphaS)-3-amino-6-hydroxy-alpha-((1S)-1-methylpropyl)-2-oxo-1-piperidineacetyl-N-methyl-L-tyrosyl-, (6-2)-lactone
| Internal ID | 441c9caf-55eb-42c0-9293-1e7533cdb65f |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (4S)-4-acetamido-5-[(1S,4S,7S,10S,11S,14S,17S,20S,22R)-14,20-bis[(2S)-butan-2-yl]-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C46H70N8O12/c1-10-24(5)36-46(65)66-39-26(7)22-53(43(62)30(48-27(8)55)16-18-34(47)57)38(39)42(61)50-32(20-23(3)4)40(59)49-31-17-19-35(58)54(44(31)63)37(25(6)11-2)45(64)52(9)33(41(60)51-36)21-28-12-14-29(56)15-13-28/h12-15,23-26,30-33,35-39,56,58H,10-11,16-22H2,1-9H3,(H2,47,57)(H,48,55)(H,49,59)(H,50,61)(H,51,60)/t24-,25-,26-,30-,31-,32-,33-,35+,36-,37-,38-,39-/m0/s1 |
| InChI Key | QMXYZAMGCKYKHQ-PYYLCICISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C46H70N8O12 |
| Molecular Weight | 927.10 g/mol |
| Exact Mass | 926.51131970 g/mol |
| Topological Polar Surface Area (TPSA) | 287.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 13 |
| 185980-89-6 |
| L-Isoleucine, N2-acetyl-L-glutaminyl-3-hydroxy-4-methylprolyl-L-leucyl-(alphaS)-3-amino-6-hydroxy-alpha-((1S)-1-methylpropyl)-2-oxo-1-piperidineacetyl-N-methyl-L-tyrosyl-, (6-2)-lactone |
| DTXSID101319198 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4810 | 48.10% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4961 | 49.61% |
| OATP2B1 inhibitior | - | 0.7141 | 71.41% |
| OATP1B1 inhibitior | + | 0.8148 | 81.48% |
| OATP1B3 inhibitior | + | 0.9136 | 91.36% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7371 | 73.71% |
| P-glycoprotein inhibitior | + | 0.7458 | 74.58% |
| P-glycoprotein substrate | + | 0.8973 | 89.73% |
| CYP3A4 substrate | + | 0.7357 | 73.57% |
| CYP2C9 substrate | - | 0.7908 | 79.08% |
| CYP2D6 substrate | - | 0.8319 | 83.19% |
| CYP3A4 inhibition | - | 0.7979 | 79.79% |
| CYP2C9 inhibition | - | 0.8762 | 87.62% |
| CYP2C19 inhibition | - | 0.8618 | 86.18% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.9316 | 93.16% |
| CYP2C8 inhibition | + | 0.7398 | 73.98% |
| CYP inhibitory promiscuity | - | 0.9846 | 98.46% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9068 | 90.68% |
| Skin irritation | - | 0.7971 | 79.71% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.5391 | 53.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5114 | 51.14% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7664 | 76.64% |
| Acute Oral Toxicity (c) | III | 0.5925 | 59.25% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | + | 0.7164 | 71.64% |
| Thyroid receptor binding | + | 0.5686 | 56.86% |
| Glucocorticoid receptor binding | + | 0.5813 | 58.13% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.6926 | 69.26% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8039 | 80.39% |
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 | 99.99% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.77% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.87% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.61% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.46% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.00% | 99.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 92.63% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.24% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.83% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.51% | 93.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 91.37% | 85.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.13% | 97.64% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 90.54% | 100.00% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 89.92% | 83.10% |
| CHEMBL3837 | P07711 | Cathepsin L | 89.55% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.95% | 95.89% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 87.94% | 94.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.93% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.87% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.12% | 82.38% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.96% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.87% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.02% | 95.00% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 85.45% | 88.42% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.01% | 93.65% |
| CHEMBL1949 | P62937 | Cyclophilin A | 84.90% | 98.57% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.31% | 98.59% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.02% | 96.38% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.64% | 97.23% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.12% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.85% | 93.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.90% | 96.47% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.57% | 89.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.15% | 100.00% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 81.05% | 96.67% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.88% | 96.76% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 80.35% | 95.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.13% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.09% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 132472072 |
| LOTUS | LTS0262718 |
| wikiData | Q105224241 |