cyclo[DL-Leu-DL-Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-aIle-N(Me)Val]
| Internal ID | 045b5363-259e-4766-bc7b-ba7095de3afe |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6R,9R,12S,21S,24R)-3,6-dibenzyl-12,24-bis[(2S)-butan-2-yl]-4,10,22-trimethyl-18-(2-methylpropyl)-9,15,21-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C59H90N8O10/c1-16-38(11)47-57(74)65(14)48(36(7)8)53(70)60-42(31-34(3)4)51(68)62-46(35(5)6)59(76)77-50(39(12)17-2)58(75)66(15)49(37(9)10)54(71)61-43(32-40-25-20-18-21-26-40)55(72)64(13)45(33-41-27-22-19-23-28-41)56(73)67-30-24-29-44(67)52(69)63-47/h18-23,25-28,34-39,42-50H,16-17,24,29-33H2,1-15H3,(H,60,70)(H,61,71)(H,62,68)(H,63,69)/t38-,39-,42?,43+,44?,45+,46?,47+,48-,49+,50-/m0/s1 |
| InChI Key | BWSBDCRLGLCQDD-RTFZSBALSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C59H90N8O10 |
| Molecular Weight | 1071.40 g/mol |
| Exact Mass | 1070.67799110 g/mol |
| Topological Polar Surface Area (TPSA) | 224.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-aIle-N(Me)Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-val-oile-d-nmeval-d-phe-d-nmephe-dl-pro-d-aile-nmeval.jpg "2D Structure of cyclo[DL-Leu-DL-Val-OIle-D-N(Me)Val-D-Phe-D-N(Me)Phe-DL-Pro-D-aIle-N(Me)Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6455 | 64.55% |
| Caco-2 | - | 0.8613 | 86.13% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4713 | 47.13% |
| OATP2B1 inhibitior | - | 0.7071 | 70.71% |
| OATP1B1 inhibitior | + | 0.8333 | 83.33% |
| OATP1B3 inhibitior | + | 0.9160 | 91.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9044 | 90.44% |
| P-glycoprotein inhibitior | + | 0.7627 | 76.27% |
| P-glycoprotein substrate | + | 0.8542 | 85.42% |
| CYP3A4 substrate | + | 0.6908 | 69.08% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.8144 | 81.44% |
| CYP3A4 inhibition | + | 0.6235 | 62.35% |
| CYP2C9 inhibition | - | 0.6914 | 69.14% |
| CYP2C19 inhibition | - | 0.7333 | 73.33% |
| CYP2D6 inhibition | - | 0.8718 | 87.18% |
| CYP1A2 inhibition | - | 0.9293 | 92.93% |
| CYP2C8 inhibition | + | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.9150 | 91.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.7909 | 79.09% |
| Skin corrosion | - | 0.9288 | 92.88% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7174 | 71.74% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6615 | 66.15% |
| Acute Oral Toxicity (c) | III | 0.7035 | 70.35% |
| Estrogen receptor binding | + | 0.7989 | 79.89% |
| Androgen receptor binding | + | 0.7212 | 72.12% |
| Thyroid receptor binding | + | 0.6041 | 60.41% |
| Glucocorticoid receptor binding | + | 0.7196 | 71.96% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.8046 | 80.46% |
| Honey bee toxicity | - | 0.7789 | 77.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9873 | 98.73% |
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 | 99.80% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 97.19% | 96.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.62% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.45% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.30% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.12% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.09% | 92.97% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.99% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.56% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.41% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.95% | 99.18% |
| CHEMBL1949 | P62937 | Cyclophilin A | 88.64% | 98.57% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.42% | 93.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.31% | 97.14% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.73% | 91.76% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.21% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.19% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.63% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.14% | 90.17% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 83.66% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.23% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.84% | 99.23% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.72% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.52% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101613784 |
| LOTUS | LTS0242585 |
| wikiData | Q104947597 |