cyclo[2Abz-DL-Pip-DL-N(Me)Leu-DL-Ala-DL-Leu-DL-Val]
| Internal ID | 33b784ae-ea40-4ef2-8479-bf62fad58bc0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 17,21-dimethyl-14,20-bis(2-methylpropyl)-11-propan-2-yl-1,9,12,15,18,21-hexazatricyclo[21.4.0.03,8]heptacosa-3,5,7-triene-2,10,13,16,19,22-hexone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC2=CC=CC=C2C(=O)N3CCCCC3C(=O)N(C(C(=O)N1)CC(C)C)C)C(C)C)CC(C)C |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)NC(C(=O)NC2=CC=CC=C2C(=O)N3CCCCC3C(=O)N(C(C(=O)N1)CC(C)C)C)C(C)C)CC(C)C |
| InChI | InChI=1S/C34H52N6O6/c1-19(2)17-25-30(42)38-28(21(5)6)32(44)36-24-14-10-9-13-23(24)33(45)40-16-12-11-15-26(40)34(46)39(8)27(18-20(3)4)31(43)35-22(7)29(41)37-25/h9-10,13-14,19-22,25-28H,11-12,15-18H2,1-8H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42) |
| InChI Key | MFLJIVQNUIVQOL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H52N6O6 |
| Molecular Weight | 640.80 g/mol |
| Exact Mass | 640.39483340 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 2.68 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of cyclo[2Abz-DL-Pip-DL-N(Me)Leu-DL-Ala-DL-Leu-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclo2abz-dl-pip-dl-nmeleu-dl-ala-dl-leu-dl-val.jpg "2D Structure of cyclo[2Abz-DL-Pip-DL-N(Me)Leu-DL-Ala-DL-Leu-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7764 | 77.64% |
| Caco-2 | - | 0.8176 | 81.76% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6873 | 68.73% |
| OATP2B1 inhibitior | - | 0.5667 | 56.67% |
| OATP1B1 inhibitior | + | 0.8467 | 84.67% |
| OATP1B3 inhibitior | + | 0.9285 | 92.85% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8807 | 88.07% |
| P-glycoprotein inhibitior | + | 0.8014 | 80.14% |
| P-glycoprotein substrate | + | 0.8324 | 83.24% |
| CYP3A4 substrate | + | 0.6852 | 68.52% |
| CYP2C9 substrate | + | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8791 | 87.91% |
| CYP3A4 inhibition | - | 0.8207 | 82.07% |
| CYP2C9 inhibition | - | 0.7987 | 79.87% |
| CYP2C19 inhibition | - | 0.8585 | 85.85% |
| CYP2D6 inhibition | - | 0.9096 | 90.96% |
| CYP1A2 inhibition | - | 0.9197 | 91.97% |
| CYP2C8 inhibition | - | 0.6287 | 62.87% |
| CYP inhibitory promiscuity | - | 0.9885 | 98.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7073 | 70.73% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9380 | 93.80% |
| Skin irritation | - | 0.7846 | 78.46% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6722 | 67.22% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5929 | 59.29% |
| skin sensitisation | - | 0.8939 | 89.39% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5111 | 51.11% |
| Acute Oral Toxicity (c) | III | 0.7296 | 72.96% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.7172 | 71.72% |
| Thyroid receptor binding | + | 0.5478 | 54.78% |
| Glucocorticoid receptor binding | + | 0.7341 | 73.41% |
| Aromatase binding | + | 0.6261 | 62.61% |
| PPAR gamma | + | 0.7205 | 72.05% |
| Honey bee toxicity | - | 0.8440 | 84.40% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9364 | 93.64% |
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 | 99.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.48% | 97.25% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 98.20% | 96.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.36% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.68% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.81% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.81% | 82.69% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.30% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 93.32% | 93.03% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.87% | 92.97% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.76% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.61% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 90.09% | 98.57% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.88% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.12% | 97.09% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 88.82% | 90.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 88.57% | 98.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.92% | 96.47% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.76% | 95.51% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.66% | 90.71% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.09% | 97.64% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.01% | 92.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.95% | 86.33% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 85.15% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.59% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.20% | 94.78% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.87% | 97.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.71% | 93.40% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.03% | 93.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.94% | 98.75% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 81.92% | 93.10% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.69% | 95.83% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.33% | 93.04% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.00% | 88.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163064064 |
| LOTUS | LTS0169111 |
| wikiData | Q104171634 |