cyclo[Sar-DL-Phe-DL-N(Me)Tyr-DL-xiIle-DL-Leu-DL-N(Me)Tyr-DL-Pro]
| Internal ID | edac78a4-bfc9-4d43-9f2e-be2b7a139761 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 15-benzyl-9-butan-2-yl-3,12-bis[(4-hydroxyphenyl)methyl]-4,13,19-trimethyl-6-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C49H65N7O9/c1-8-31(4)43-45(61)51-37(25-30(2)3)46(62)55(7)41(28-34-18-22-36(58)23-19-34)49(65)56-24-12-15-39(56)48(64)53(5)29-42(59)50-38(26-32-13-10-9-11-14-32)47(63)54(6)40(44(60)52-43)27-33-16-20-35(57)21-17-33/h9-11,13-14,16-23,30-31,37-41,43,57-58H,8,12,15,24-29H2,1-7H3,(H,50,59)(H,51,61)(H,52,60) |
| InChI Key | RSKSPMHQQIYPNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H65N7O9 |
| Molecular Weight | 896.10 g/mol |
| Exact Mass | 895.48437668 g/mol |
| Topological Polar Surface Area (TPSA) | 209.00 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of cyclo[Sar-DL-Phe-DL-N(Me)Tyr-DL-xiIle-DL-Leu-DL-N(Me)Tyr-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclosar-dl-phe-dl-nmetyr-dl-xiile-dl-leu-dl-nmetyr-dl-pro.jpg "2D Structure of cyclo[Sar-DL-Phe-DL-N(Me)Tyr-DL-xiIle-DL-Leu-DL-N(Me)Tyr-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8782 | 87.82% |
| Caco-2 | - | 0.8608 | 86.08% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5965 | 59.65% |
| OATP2B1 inhibitior | + | 0.5632 | 56.32% |
| OATP1B1 inhibitior | + | 0.8199 | 81.99% |
| OATP1B3 inhibitior | + | 0.9106 | 91.06% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9664 | 96.64% |
| P-glycoprotein inhibitior | + | 0.7702 | 77.02% |
| P-glycoprotein substrate | + | 0.8736 | 87.36% |
| CYP3A4 substrate | + | 0.6946 | 69.46% |
| CYP2C9 substrate | - | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7779 | 77.79% |
| CYP3A4 inhibition | - | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.8365 | 83.65% |
| CYP2C19 inhibition | - | 0.8500 | 85.00% |
| CYP2D6 inhibition | - | 0.8722 | 87.22% |
| CYP1A2 inhibition | - | 0.9779 | 97.79% |
| CYP2C8 inhibition | + | 0.6596 | 65.96% |
| CYP inhibitory promiscuity | - | 0.9847 | 98.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9201 | 92.01% |
| Ames mutagenesis | - | 0.6245 | 62.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6850 | 68.50% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5522 | 55.22% |
| skin sensitisation | - | 0.9092 | 90.92% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6524 | 65.24% |
| Acute Oral Toxicity (c) | III | 0.7181 | 71.81% |
| Estrogen receptor binding | + | 0.8183 | 81.83% |
| Androgen receptor binding | + | 0.7438 | 74.38% |
| Thyroid receptor binding | + | 0.6009 | 60.09% |
| Glucocorticoid receptor binding | + | 0.6572 | 65.72% |
| Aromatase binding | + | 0.5663 | 56.63% |
| PPAR gamma | + | 0.7975 | 79.75% |
| Honey bee toxicity | - | 0.8037 | 80.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9425 | 94.25% |
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 | 99.95% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.28% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.89% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.52% | 82.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.68% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.97% | 90.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.50% | 92.97% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.35% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.34% | 95.89% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.89% | 95.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.66% | 93.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.40% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.55% | 97.25% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 87.96% | 92.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.32% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.31% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.75% | 97.05% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.19% | 99.18% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.75% | 96.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.31% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.86% | 91.71% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.85% | 95.48% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 81.28% | 97.43% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 80.70% | 97.64% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72666290 |
| LOTUS | LTS0116473 |
| wikiData | Q104196893 |