cyclo[DL-Ala-DL-Tyr-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]
| Internal ID | 02579311-12b2-4de1-b989-b4a296d15aca |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides |
| IUPAC Name | 3-[(4-hydroxyphenyl)methyl]-6-methyl-9-(2-methylpropyl)-19-octan-2-yl-12-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H57N5O8/c1-8-9-10-11-12-23(6)29-19-30(43)37-20-31(44)41-32(22(4)5)35(47)39-27(17-21(2)3)34(46)38-24(7)33(45)40-28(36(48)49-29)18-25-13-15-26(42)16-14-25/h13-16,21-24,27-29,32,42H,8-12,17-20H2,1-7H3,(H,37,43)(H,38,46)(H,39,47)(H,40,45)(H,41,44) |
| InChI Key | CKGVVIAXAMPILO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H57N5O8 |
| Molecular Weight | 687.90 g/mol |
| Exact Mass | 687.42071379 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 2.63 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Tyr-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]](https://plantaedb.com/storage/docs/compounds/2023/11/deac9920-8046-11ee-89bb-6987910487f3.jpg "2D Structure of cyclo[DL-Ala-DL-Tyr-ObAla(3-oct-2-yl)-Gly-DL-Val-DL-Leu]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9338 | 93.38% |
| Caco-2 | - | 0.8502 | 85.02% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7667 | 76.67% |
| OATP2B1 inhibitior | - | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.8303 | 83.03% |
| OATP1B3 inhibitior | + | 0.8883 | 88.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9684 | 96.84% |
| P-glycoprotein inhibitior | + | 0.7725 | 77.25% |
| P-glycoprotein substrate | + | 0.9080 | 90.80% |
| CYP3A4 substrate | + | 0.6834 | 68.34% |
| CYP2C9 substrate | + | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8314 | 83.14% |
| CYP3A4 inhibition | + | 0.5109 | 51.09% |
| CYP2C9 inhibition | - | 0.9299 | 92.99% |
| CYP2C19 inhibition | - | 0.8791 | 87.91% |
| CYP2D6 inhibition | - | 0.8832 | 88.32% |
| CYP1A2 inhibition | - | 0.9014 | 90.14% |
| CYP2C8 inhibition | + | 0.7259 | 72.59% |
| CYP inhibitory promiscuity | - | 0.9861 | 98.61% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6529 | 65.29% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9240 | 92.40% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6752 | 67.52% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5694 | 56.94% |
| skin sensitisation | - | 0.8660 | 86.60% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5066 | 50.66% |
| Acute Oral Toxicity (c) | III | 0.6984 | 69.84% |
| Estrogen receptor binding | + | 0.7817 | 78.17% |
| Androgen receptor binding | + | 0.7547 | 75.47% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.6715 | 67.15% |
| Aromatase binding | + | 0.6163 | 61.63% |
| PPAR gamma | + | 0.6948 | 69.48% |
| Honey bee toxicity | - | 0.7982 | 79.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.7306 | 73.06% |
| Fish aquatic toxicity | + | 0.8570 | 85.70% |
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 | 99.78% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.39% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.58% | 90.08% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 97.36% | 91.71% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 96.35% | 93.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.02% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 93.62% | 98.35% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.03% | 99.17% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.98% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.92% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.86% | 100.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.45% | 98.57% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.25% | 97.29% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 89.91% | 90.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.45% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.29% | 97.64% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.01% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.36% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.29% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.94% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 86.83% | 97.79% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 86.63% | 92.88% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.42% | 83.10% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.23% | 88.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.98% | 95.89% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.85% | 89.67% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 85.45% | 96.69% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 85.34% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.01% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.73% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 84.26% | 82.38% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.14% | 98.03% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.39% | 97.23% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.48% | 93.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.85% | 100.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.84% | 99.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.71% | 95.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.55% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.44% | 97.14% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.19% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163056176 |
| LOTUS | LTS0018830 |
| wikiData | Q103817807 |