cyclo[DL-N(Me)Ala-DL-N(Me)Leu-DL-N(Me)Val-DL-Pro-DL-Val-bAla(2-Me,3-Et)-DL-Leu-DL-N(Me)xiIle-DL-OVal]
| Internal ID | b8d3cef5-a19d-4dec-8584-957be699a288 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 15-butan-2-yl-22-ethyl-4,7,9,10,16,21-hexamethyl-6,18-bis(2-methylpropyl)-3,12,25-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,23,26-octazabicyclo[26.3.0]hentriacontane-2,5,8,11,14,17,20,24,27-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C51H90N8O10/c1-20-32(13)41-51(68)69-42(31(11)12)50(67)55(16)34(15)46(63)56(17)38(26-28(5)6)48(65)57(18)40(30(9)10)49(66)59-24-22-23-37(59)44(61)54-39(29(7)8)45(62)52-35(21-2)33(14)43(60)53-36(25-27(3)4)47(64)58(41)19/h27-42H,20-26H2,1-19H3,(H,52,62)(H,53,60)(H,54,61) |
| InChI Key | QSZUTKACGNSKBA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C51H90N8O10 |
| Molecular Weight | 975.30 g/mol |
| Exact Mass | 974.67799110 g/mol |
| Topological Polar Surface Area (TPSA) | 215.00 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-N(Me)Ala-DL-N(Me)Leu-DL-N(Me)Val-DL-Pro-DL-Val-bAla(2-Me,3-Et)-DL-Leu-DL-N(Me)xiIle-DL-OVal]](https://plantaedb.com/storage/docs/compounds/2023/11/82b6a7f0-7fc3-11ee-911d-7f1e1ec95cc1.jpg "2D Structure of cyclo[DL-N(Me)Ala-DL-N(Me)Leu-DL-N(Me)Val-DL-Pro-DL-Val-bAla(2-Me,3-Et)-DL-Leu-DL-N(Me)xiIle-DL-OVal]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7152 | 71.52% |
| Caco-2 | - | 0.8498 | 84.98% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5937 | 59.37% |
| OATP2B1 inhibitior | - | 0.7133 | 71.33% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9134 | 91.34% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6798 | 67.98% |
| P-glycoprotein inhibitior | + | 0.7535 | 75.35% |
| P-glycoprotein substrate | + | 0.8435 | 84.35% |
| CYP3A4 substrate | + | 0.6885 | 68.85% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8433 | 84.33% |
| CYP3A4 inhibition | - | 0.8218 | 82.18% |
| CYP2C9 inhibition | - | 0.8278 | 82.78% |
| CYP2C19 inhibition | - | 0.8475 | 84.75% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.8717 | 87.17% |
| CYP2C8 inhibition | + | 0.5404 | 54.04% |
| CYP inhibitory promiscuity | - | 0.9651 | 96.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6532 | 65.32% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9024 | 90.24% |
| Skin irritation | - | 0.7789 | 77.89% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5092 | 50.92% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.6640 | 66.40% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5160 | 51.60% |
| Acute Oral Toxicity (c) | III | 0.6704 | 67.04% |
| Estrogen receptor binding | + | 0.7846 | 78.46% |
| Androgen receptor binding | + | 0.7201 | 72.01% |
| Thyroid receptor binding | + | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.6975 | 69.75% |
| Aromatase binding | + | 0.6307 | 63.07% |
| PPAR gamma | + | 0.7585 | 75.85% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7660 | 76.60% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.22% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.93% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.79% | 96.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.73% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.20% | 90.08% |
| CHEMBL1949 | P62937 | Cyclophilin A | 96.12% | 98.57% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.49% | 82.38% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 94.55% | 99.18% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 93.73% | 94.66% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.02% | 85.14% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 92.71% | 94.50% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.06% | 97.05% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 90.82% | 92.12% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.18% | 98.59% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.27% | 91.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.03% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.56% | 95.56% |
| CHEMBL3691 | Q13822 | Autotaxin | 88.52% | 96.39% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.49% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.59% | 97.64% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 86.25% | 95.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.98% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.92% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.78% | 92.97% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.43% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.19% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.03% | 99.23% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.65% | 96.38% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.22% | 88.56% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.90% | 95.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.89% | 93.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.76% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.62% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 82.78% | 98.46% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.77% | 96.90% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 82.19% | 95.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.97% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.73% | 100.00% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 81.44% | 97.50% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 81.19% | 92.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.68% | 98.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.57% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 80.29% | 93.67% |
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 | 162847815 |
| LOTUS | LTS0248270 |
| wikiData | Q104196172 |