cyclo[2Abz-DL-Ala-DL-Phe-DL-Leu-DL-N(Me)Tyr]
| Internal ID | ca850872-65e1-439f-a49f-3e82bbee5a43 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,13-dimethyl-7-(2-methylpropyl)-2,5,8,11,14-pentazabicyclo[14.4.0]icosa-1(20),16,18-triene-3,6,9,12,15-pentone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC2=CC=CC=C2C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC2=CC=CC=C2C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)CC4=CC=CC=C4 |
| InChI | InChI=1S/C35H41N5O6/c1-21(2)18-29-35(46)40(4)30(20-24-14-16-25(41)17-15-24)34(45)37-27-13-9-8-12-26(27)32(43)36-22(3)31(42)38-28(33(44)39-29)19-23-10-6-5-7-11-23/h5-17,21-22,28-30,41H,18-20H2,1-4H3,(H,36,43)(H,37,45)(H,38,42)(H,39,44) |
| InChI Key | WBLLMCDBMQQWEY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H41N5O6 |
| Molecular Weight | 627.70 g/mol |
| Exact Mass | 627.30568404 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.79 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[2Abz-DL-Ala-DL-Phe-DL-Leu-DL-N(Me)Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclo2abz-dl-ala-dl-phe-dl-leu-dl-nmetyr.jpg "2D Structure of cyclo[2Abz-DL-Ala-DL-Phe-DL-Leu-DL-N(Me)Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7845 | 78.45% |
| Caco-2 | - | 0.8437 | 84.37% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5067 | 50.67% |
| OATP2B1 inhibitior | - | 0.5638 | 56.38% |
| OATP1B1 inhibitior | + | 0.8118 | 81.18% |
| OATP1B3 inhibitior | + | 0.9138 | 91.38% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8967 | 89.67% |
| BSEP inhibitior | + | 0.9654 | 96.54% |
| P-glycoprotein inhibitior | + | 0.8223 | 82.23% |
| P-glycoprotein substrate | + | 0.8653 | 86.53% |
| CYP3A4 substrate | + | 0.6747 | 67.47% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.6204 | 62.04% |
| CYP2C9 inhibition | - | 0.8275 | 82.75% |
| CYP2C19 inhibition | - | 0.7905 | 79.05% |
| CYP2D6 inhibition | - | 0.8740 | 87.40% |
| CYP1A2 inhibition | - | 0.7540 | 75.40% |
| CYP2C8 inhibition | + | 0.5764 | 57.64% |
| CYP inhibitory promiscuity | - | 0.9386 | 93.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7617 | 76.17% |
| Carcinogenicity (trinary) | Non-required | 0.6737 | 67.37% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.8047 | 80.47% |
| Skin corrosion | - | 0.9417 | 94.17% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7715 | 77.15% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5659 | 56.59% |
| skin sensitisation | - | 0.8863 | 88.63% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4797 | 47.97% |
| Acute Oral Toxicity (c) | III | 0.7068 | 70.68% |
| Estrogen receptor binding | + | 0.7474 | 74.74% |
| Androgen receptor binding | + | 0.8204 | 82.04% |
| Thyroid receptor binding | + | 0.6424 | 64.24% |
| Glucocorticoid receptor binding | + | 0.7550 | 75.50% |
| Aromatase binding | - | 0.4898 | 48.98% |
| PPAR gamma | + | 0.7958 | 79.58% |
| Honey bee toxicity | - | 0.8131 | 81.31% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9413 | 94.13% |
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 | 99.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.75% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.54% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.89% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.19% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.54% | 90.93% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 92.24% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.83% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.18% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.14% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.04% | 82.69% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.90% | 95.50% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 89.47% | 89.67% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.97% | 94.62% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 87.09% | 97.64% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.26% | 99.15% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.53% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.39% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.33% | 95.89% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.54% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 81.66% | 98.57% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.54% | 98.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.77% | 97.33% |
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 | 56674416 |
| LOTUS | LTS0199037 |
| wikiData | Q104200070 |