cyclo[DL-Ala-DL-xiIle-DL-Val-Gly-DL-Tyr-DL-Pro-DL-Met(O)-DL-xiThr]
| Internal ID | 98b3a614-a7bb-4bc8-9b17-f428971be29f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 12-butan-2-yl-18-(1-hydroxyethyl)-3-[(4-hydroxyphenyl)methyl]-15-methyl-21-(2-methylsulfinylethyl)-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H60N8O11S/c1-8-21(4)31-37(55)44-30(20(2)3)36(54)40-19-29(50)42-27(18-24-11-13-25(49)14-12-24)39(57)47-16-9-10-28(47)35(53)43-26(15-17-59(7)58)34(52)46-32(23(6)48)38(56)41-22(5)33(51)45-31/h11-14,20-23,26-28,30-32,48-49H,8-10,15-19H2,1-7H3,(H,40,54)(H,41,56)(H,42,50)(H,43,53)(H,44,55)(H,45,51)(H,46,52) |
| InChI Key | SDEJQSNUZMBZBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H60N8O11S |
| Molecular Weight | 849.00 g/mol |
| Exact Mass | 848.41022593 g/mol |
| Topological Polar Surface Area (TPSA) | 301.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -2.16 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-xiIle-DL-Val-Gly-DL-Tyr-DL-Pro-DL-Met(O)-DL-xiThr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-xiile-dl-val-gly-dl-tyr-dl-pro-dl-meto-dl-xithr.jpg "2D Structure of cyclo[DL-Ala-DL-xiIle-DL-Val-Gly-DL-Tyr-DL-Pro-DL-Met(O)-DL-xiThr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9123 | 91.23% |
| Caco-2 | - | 0.8710 | 87.10% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4442 | 44.42% |
| OATP2B1 inhibitior | - | 0.5766 | 57.66% |
| OATP1B1 inhibitior | + | 0.8136 | 81.36% |
| OATP1B3 inhibitior | + | 0.9247 | 92.47% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8861 | 88.61% |
| P-glycoprotein inhibitior | + | 0.7418 | 74.18% |
| P-glycoprotein substrate | + | 0.8960 | 89.60% |
| CYP3A4 substrate | + | 0.6982 | 69.82% |
| CYP2C9 substrate | + | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7721 | 77.21% |
| CYP3A4 inhibition | - | 0.9034 | 90.34% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.8702 | 87.02% |
| CYP2D6 inhibition | - | 0.8271 | 82.71% |
| CYP1A2 inhibition | - | 0.8794 | 87.94% |
| CYP2C8 inhibition | + | 0.7243 | 72.43% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.6389 | 63.89% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9112 | 91.12% |
| Skin irritation | - | 0.7661 | 76.61% |
| Skin corrosion | - | 0.9143 | 91.43% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4443 | 44.43% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5589 | 55.89% |
| skin sensitisation | - | 0.8495 | 84.95% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6866 | 68.66% |
| Acute Oral Toxicity (c) | III | 0.6012 | 60.12% |
| Estrogen receptor binding | + | 0.7986 | 79.86% |
| Androgen receptor binding | + | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.5308 | 53.08% |
| Glucocorticoid receptor binding | - | 0.4760 | 47.60% |
| Aromatase binding | + | 0.6077 | 60.77% |
| PPAR gamma | + | 0.7276 | 72.76% |
| Honey bee toxicity | - | 0.7452 | 74.52% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7697 | 76.97% |
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 | 99.79% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.90% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 97.99% | 96.69% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 97.81% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.86% | 94.45% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 95.86% | 99.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.67% | 91.11% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 95.52% | 82.38% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 95.35% | 90.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.07% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.05% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 93.13% | 99.18% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.55% | 97.64% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 90.79% | 92.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.77% | 90.71% |
| CHEMBL4461 | Q9NTG7 | NAD-dependent deacetylase sirtuin 3 | 89.63% | 94.36% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 89.48% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.66% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.98% | 97.05% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.56% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.54% | 95.56% |
| CHEMBL4071 | P08311 | Cathepsin G | 86.48% | 94.64% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.08% | 100.00% |
| CHEMBL2443 | P49862 | Kallikrein 7 | 85.59% | 94.00% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 85.54% | 91.76% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.13% | 94.75% |
| CHEMBL4633 | P22001 | Voltage-gated potassium channel subunit Kv1.3 | 85.13% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.33% | 91.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.26% | 93.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.09% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.84% | 97.14% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 83.78% | 93.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.68% | 92.97% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.37% | 98.57% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 83.00% | 88.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.45% | 86.33% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 80.99% | 97.50% |
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.
To see more specific details click the taxa you are interested in.
| Annona squamosa |
| PubChem | 163073644 |
| LOTUS | LTS0120335 |
| wikiData | Q105250595 |