cyclo[D-Ala-D-Ile-ObAla(3R-octyl)-D-Phe]
| Internal ID | 14fc0874-6377-4fd0-920d-4180d09396a0 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | (3R,6R,9R,13R)-9-benzyl-3-[(2R)-butan-2-yl]-6-methyl-13-octyl-1-oxa-4,7,10-triazacyclotridecane-2,5,8,11-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H45N3O5/c1-5-7-8-9-10-14-17-23-19-25(33)31-24(18-22-15-12-11-13-16-22)28(35)30-21(4)27(34)32-26(20(3)6-2)29(36)37-23/h11-13,15-16,20-21,23-24,26H,5-10,14,17-19H2,1-4H3,(H,30,35)(H,31,33)(H,32,34)/t20-,21-,23-,24-,26-/m1/s1 |
| InChI Key | GGMZKYBWOCEFFP-SYOGCCDTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H45N3O5 |
| Molecular Weight | 515.70 g/mol |
| Exact Mass | 515.33592154 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Ala-D-Ile-ObAla(3R-octyl)-D-Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-ala-d-ile-obala3r-octyl-d-phe.jpg "2D Structure of cyclo[D-Ala-D-Ile-ObAla(3R-octyl)-D-Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9305 | 93.05% |
| Caco-2 | - | 0.8095 | 80.95% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6111 | 61.11% |
| OATP2B1 inhibitior | - | 0.7158 | 71.58% |
| OATP1B1 inhibitior | + | 0.8400 | 84.00% |
| OATP1B3 inhibitior | + | 0.8896 | 88.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7390 | 73.90% |
| BSEP inhibitior | + | 0.9249 | 92.49% |
| P-glycoprotein inhibitior | + | 0.8317 | 83.17% |
| P-glycoprotein substrate | + | 0.8408 | 84.08% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8483 | 84.83% |
| CYP3A4 inhibition | + | 0.7275 | 72.75% |
| CYP2C9 inhibition | - | 0.9249 | 92.49% |
| CYP2C19 inhibition | - | 0.8637 | 86.37% |
| CYP2D6 inhibition | - | 0.9141 | 91.41% |
| CYP1A2 inhibition | - | 0.9000 | 90.00% |
| CYP2C8 inhibition | + | 0.4553 | 45.53% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6683 | 66.83% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9653 | 96.53% |
| Skin irritation | - | 0.7928 | 79.28% |
| Skin corrosion | - | 0.9382 | 93.82% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8964 | 89.64% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8888 | 88.88% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.6137 | 61.37% |
| Acute Oral Toxicity (c) | III | 0.6513 | 65.13% |
| Estrogen receptor binding | + | 0.6477 | 64.77% |
| Androgen receptor binding | + | 0.6381 | 63.81% |
| Thyroid receptor binding | - | 0.5821 | 58.21% |
| Glucocorticoid receptor binding | + | 0.6774 | 67.74% |
| Aromatase binding | - | 0.5180 | 51.80% |
| PPAR gamma | + | 0.6959 | 69.59% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9186 | 91.86% |
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 | 99.67% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.02% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.50% | 90.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.15% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.42% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.12% | 92.08% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.86% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.63% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.53% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 88.38% | 96.47% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.36% | 90.24% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.35% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.39% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.19% | 93.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.99% | 82.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.55% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.95% | 98.57% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.76% | 95.89% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.48% | 95.48% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.21% | 91.71% |
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 | 163000349 |
| LOTUS | LTS0118260 |
| wikiData | Q105008207 |