cyclo[D-Pro-Val-D-Val-D-N(Me)Tyr-D-Tyr]
| Internal ID | 709cc5a2-1c9d-49be-ac1c-9f84f7fdbaf0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3R,6R,9R,12S,15R)-3,6-bis[(4-hydroxyphenyl)methyl]-7-methyl-9,12-di(propan-2-yl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H45N5O7/c1-19(2)28-32(44)37-29(20(3)4)34(46)38(5)27(18-22-10-14-24(41)15-11-22)31(43)35-25(17-21-8-12-23(40)13-9-21)33(45)39-16-6-7-26(39)30(42)36-28/h8-15,19-20,25-29,40-41H,6-7,16-18H2,1-5H3,(H,35,43)(H,36,42)(H,37,44)/t25-,26-,27-,28+,29-/m1/s1 |
| InChI Key | VADXJHCQZHEEOX-SXEGYFPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H45N5O7 |
| Molecular Weight | 635.70 g/mol |
| Exact Mass | 635.33189879 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.48 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[D-Pro-Val-D-Val-D-N(Me)Tyr-D-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclod-pro-val-d-val-d-nmetyr-d-tyr.jpg "2D Structure of cyclo[D-Pro-Val-D-Val-D-N(Me)Tyr-D-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7540 | 75.40% |
| Caco-2 | - | 0.8329 | 83.29% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7980 | 79.80% |
| OATP2B1 inhibitior | - | 0.5667 | 56.67% |
| OATP1B1 inhibitior | + | 0.8498 | 84.98% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7564 | 75.64% |
| BSEP inhibitior | + | 0.9019 | 90.19% |
| P-glycoprotein inhibitior | + | 0.7683 | 76.83% |
| P-glycoprotein substrate | + | 0.8319 | 83.19% |
| CYP3A4 substrate | + | 0.6366 | 63.66% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.7112 | 71.12% |
| CYP2C9 inhibition | - | 0.7977 | 79.77% |
| CYP2C19 inhibition | - | 0.8304 | 83.04% |
| CYP2D6 inhibition | - | 0.8887 | 88.87% |
| CYP1A2 inhibition | - | 0.9668 | 96.68% |
| CYP2C8 inhibition | - | 0.6149 | 61.49% |
| CYP inhibitory promiscuity | - | 0.9506 | 95.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6973 | 69.73% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.9434 | 94.34% |
| Skin irritation | - | 0.7911 | 79.11% |
| Skin corrosion | - | 0.9360 | 93.60% |
| Ames mutagenesis | - | 0.5991 | 59.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4463 | 44.63% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9102 | 91.02% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7589 | 75.89% |
| Acute Oral Toxicity (c) | III | 0.7319 | 73.19% |
| Estrogen receptor binding | + | 0.7270 | 72.70% |
| Androgen receptor binding | + | 0.6762 | 67.62% |
| Thyroid receptor binding | + | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.7211 | 72.11% |
| Aromatase binding | - | 0.4933 | 49.33% |
| PPAR gamma | + | 0.7643 | 76.43% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9471 | 94.71% |
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 | 99.82% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.55% | 90.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.23% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.18% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.43% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.28% | 97.25% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.01% | 90.93% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.08% | 95.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.77% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.39% | 95.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 91.52% | 82.38% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.83% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.32% | 94.75% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 88.91% | 96.69% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 88.58% | 95.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.88% | 88.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.36% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.92% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.39% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.23% | 95.89% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 83.56% | 92.00% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.47% | 97.64% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.19% | 85.00% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.73% | 100.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 82.57% | 99.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.51% | 99.18% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.76% | 93.40% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.75% | 91.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.91% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.24% | 89.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 80.04% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162934765 |
| LOTUS | LTS0147623 |
| wikiData | Q105282659 |