cyclo[2Abz-DL-Val-DL-Tyr-DL-xiThr-DL-Ala-DL-xiIle-DL-Pro]
| Internal ID | 52786660-8823-4eb0-8fa6-2b80f8675e13 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 10-butan-2-yl-16-(1-hydroxyethyl)-19-[(4-hydroxyphenyl)methyl]-13-methyl-22-propan-2-yl-2,8,11,14,17,20,23-heptazatricyclo[23.4.0.04,8]nonacosa-1(29),25,27-triene-3,9,12,15,18,21,24-heptone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C39H53N7O9/c1-7-21(4)31-39(55)46-18-10-13-29(46)36(52)41-27-12-9-8-11-26(27)34(50)43-30(20(2)3)37(53)42-28(19-24-14-16-25(48)17-15-24)35(51)45-32(23(6)47)38(54)40-22(5)33(49)44-31/h8-9,11-12,14-17,20-23,28-32,47-48H,7,10,13,18-19H2,1-6H3,(H,40,54)(H,41,52)(H,42,53)(H,43,50)(H,44,49)(H,45,51) |
| InChI Key | XBWQUDIMYZXYAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C39H53N7O9 |
| Molecular Weight | 763.90 g/mol |
| Exact Mass | 763.39047629 g/mol |
| Topological Polar Surface Area (TPSA) | 235.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 0.72 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[2Abz-DL-Val-DL-Tyr-DL-xiThr-DL-Ala-DL-xiIle-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclo2abz-dl-val-dl-tyr-dl-xithr-dl-ala-dl-xiile-dl-pro.jpg "2D Structure of cyclo[2Abz-DL-Val-DL-Tyr-DL-xiThr-DL-Ala-DL-xiIle-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8191 | 81.91% |
| Caco-2 | - | 0.8696 | 86.96% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7549 | 75.49% |
| OATP2B1 inhibitior | + | 0.5620 | 56.20% |
| OATP1B1 inhibitior | + | 0.8000 | 80.00% |
| OATP1B3 inhibitior | + | 0.9235 | 92.35% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | + | 0.8619 | 86.19% |
| P-glycoprotein inhibitior | + | 0.7431 | 74.31% |
| P-glycoprotein substrate | + | 0.8609 | 86.09% |
| CYP3A4 substrate | + | 0.7058 | 70.58% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.8734 | 87.34% |
| CYP2C9 inhibition | - | 0.8573 | 85.73% |
| CYP2C19 inhibition | - | 0.8685 | 86.85% |
| CYP2D6 inhibition | - | 0.8391 | 83.91% |
| CYP1A2 inhibition | - | 0.9000 | 90.00% |
| CYP2C8 inhibition | + | 0.6661 | 66.61% |
| CYP inhibitory promiscuity | - | 0.8789 | 87.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6619 | 66.19% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9200 | 92.00% |
| Skin irritation | - | 0.8091 | 80.91% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.6308 | 63.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3811 | 38.11% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8951 | 89.51% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5903 | 59.03% |
| Acute Oral Toxicity (c) | III | 0.6867 | 68.67% |
| Estrogen receptor binding | + | 0.8063 | 80.63% |
| Androgen receptor binding | + | 0.7203 | 72.03% |
| Thyroid receptor binding | + | 0.5823 | 58.23% |
| Glucocorticoid receptor binding | + | 0.6636 | 66.36% |
| Aromatase binding | + | 0.5819 | 58.19% |
| PPAR gamma | + | 0.7659 | 76.59% |
| Honey bee toxicity | - | 0.7775 | 77.75% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9708 | 97.08% |
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 | 99.92% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.96% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.82% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.88% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.87% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.60% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.80% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.43% | 90.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.30% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.27% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.14% | 82.38% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.92% | 97.64% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.34% | 95.93% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.88% | 97.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.36% | 82.69% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.88% | 93.03% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 89.69% | 97.64% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.05% | 99.18% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.62% | 97.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.55% | 86.33% |
| CHEMBL6175 | Q9H3R0 | Lysine-specific demethylase 4C | 86.10% | 96.69% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 85.47% | 91.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.32% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.05% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.51% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.17% | 90.71% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.13% | 93.40% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.92% | 92.67% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.64% | 91.71% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 81.26% | 99.09% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.17% | 98.57% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.13% | 95.89% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.58% | 95.48% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.22% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.12% | 95.83% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 80.08% | 96.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.04% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.02% | 89.00% |
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 | 78128186 |
| LOTUS | LTS0264462 |
| wikiData | Q104200827 |