cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]
| Internal ID | 9c356519-0af8-4440-b76e-88af1142604c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3S,6S,9R,12S)-6-methyl-9-(2-methylpropyl)-3,12-di(propan-2-yl)-19-propyl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H47N5O7/c1-9-10-18-12-20(33)28-13-21(34)31-22(15(4)5)26(37)30-19(11-14(2)3)25(36)29-17(8)24(35)32-23(16(6)7)27(38)39-18/h14-19,22-23H,9-13H2,1-8H3,(H,28,33)(H,29,36)(H,30,37)(H,31,34)(H,32,35)/t17-,18?,19+,22-,23-/m0/s1 |
| InChI Key | PIKNTYLCNSRFHW-NEDDPLMISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H47N5O7 |
| Molecular Weight | 553.70 g/mol |
| Exact Mass | 553.34754886 g/mol |
| Topological Polar Surface Area (TPSA) | 172.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 0.54 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-val-obala3-pr-gly-val-d-leu.jpg "2D Structure of cyclo[Ala-Val-ObAla(3-Pr)-Gly-Val-D-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6908 | 69.08% |
| Caco-2 | - | 0.7850 | 78.50% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6265 | 62.65% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9121 | 91.21% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6128 | 61.28% |
| P-glycoprotein inhibitior | + | 0.7101 | 71.01% |
| P-glycoprotein substrate | + | 0.8998 | 89.98% |
| CYP3A4 substrate | + | 0.5813 | 58.13% |
| CYP2C9 substrate | - | 0.5963 | 59.63% |
| CYP2D6 substrate | - | 0.8701 | 87.01% |
| CYP3A4 inhibition | - | 0.8611 | 86.11% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.9151 | 91.51% |
| CYP2D6 inhibition | - | 0.9298 | 92.98% |
| CYP1A2 inhibition | - | 0.9091 | 90.91% |
| CYP2C8 inhibition | - | 0.7207 | 72.07% |
| CYP inhibitory promiscuity | - | 0.9841 | 98.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6166 | 61.66% |
| Eye corrosion | - | 0.9876 | 98.76% |
| Eye irritation | - | 0.9302 | 93.02% |
| Skin irritation | - | 0.8069 | 80.69% |
| Skin corrosion | - | 0.9367 | 93.67% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3899 | 38.99% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.8849 | 88.49% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6232 | 62.32% |
| Acute Oral Toxicity (c) | III | 0.6697 | 66.97% |
| Estrogen receptor binding | + | 0.7081 | 70.81% |
| Androgen receptor binding | + | 0.5451 | 54.51% |
| Thyroid receptor binding | + | 0.6058 | 60.58% |
| Glucocorticoid receptor binding | + | 0.6676 | 66.76% |
| Aromatase binding | + | 0.6472 | 64.72% |
| PPAR gamma | + | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.8212 | 82.12% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.6617 | 66.17% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.90% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.58% | 98.95% |
| CHEMBL1949 | P62937 | Cyclophilin A | 94.95% | 98.57% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.73% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.22% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.83% | 96.09% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 90.80% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.09% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.77% | 98.59% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.72% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 87.23% | 98.03% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.03% | 88.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.20% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.44% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.36% | 89.63% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.34% | 91.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.17% | 93.56% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.05% | 94.66% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.01% | 96.61% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.68% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.14% | 96.47% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 82.93% | 96.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.78% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.63% | 89.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.24% | 99.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.23% | 83.10% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.42% | 97.64% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.17% | 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 | 44423149 |
| LOTUS | LTS0174072 |
| wikiData | Q105209567 |