cyclo[2Abz-DL-Ala-DL-N(Me)Phe-DL-Leu-DL-N(Me)Tyr]
| Internal ID | dd9ded68-45d7-4c0c-8758-fd550bd9baa2 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | 10-benzyl-4-[(4-hydroxyphenyl)methyl]-5,11,13-trimethyl-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)N(C(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)C |
| SMILES (Isomeric) | CC1C(=O)N(C(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)C |
| InChI | InChI=1S/C36H43N5O6/c1-22(2)19-29-36(47)41(5)31(21-25-15-17-26(42)18-16-25)33(44)38-28-14-10-9-13-27(28)32(43)37-23(3)35(46)40(4)30(34(45)39-29)20-24-11-7-6-8-12-24/h6-18,22-23,29-31,42H,19-21H2,1-5H3,(H,37,43)(H,38,44)(H,39,45) |
| InChI Key | UPNQAUFZWGKHGZ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C36H43N5O6 |
| Molecular Weight | 641.80 g/mol |
| Exact Mass | 641.32133411 g/mol |
| Topological Polar Surface Area (TPSA) | 148.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of cyclo[2Abz-DL-Ala-DL-N(Me)Phe-DL-Leu-DL-N(Me)Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclo2abz-dl-ala-dl-nmephe-dl-leu-dl-nmetyr.jpg "2D Structure of cyclo[2Abz-DL-Ala-DL-N(Me)Phe-DL-Leu-DL-N(Me)Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8810 | 88.10% |
| Caco-2 | - | 0.7867 | 78.67% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5179 | 51.79% |
| OATP2B1 inhibitior | - | 0.5636 | 56.36% |
| OATP1B1 inhibitior | + | 0.8085 | 80.85% |
| OATP1B3 inhibitior | + | 0.9126 | 91.26% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.8467 | 84.67% |
| BSEP inhibitior | + | 0.9478 | 94.78% |
| P-glycoprotein inhibitior | + | 0.8470 | 84.70% |
| P-glycoprotein substrate | + | 0.8530 | 85.30% |
| CYP3A4 substrate | + | 0.6738 | 67.38% |
| CYP2C9 substrate | + | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.6847 | 68.47% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.7502 | 75.02% |
| CYP2D6 inhibition | - | 0.8709 | 87.09% |
| CYP1A2 inhibition | - | 0.7352 | 73.52% |
| CYP2C8 inhibition | + | 0.5526 | 55.26% |
| CYP inhibitory promiscuity | - | 0.8972 | 89.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7717 | 77.17% |
| Carcinogenicity (trinary) | Non-required | 0.6623 | 66.23% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9497 | 94.97% |
| Skin irritation | - | 0.8105 | 81.05% |
| Skin corrosion | - | 0.9443 | 94.43% |
| Ames mutagenesis | - | 0.6591 | 65.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7046 | 70.46% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.8931 | 89.31% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5696 | 56.96% |
| Acute Oral Toxicity (c) | III | 0.7063 | 70.63% |
| Estrogen receptor binding | + | 0.7333 | 73.33% |
| Androgen receptor binding | + | 0.8119 | 81.19% |
| Thyroid receptor binding | + | 0.6308 | 63.08% |
| Glucocorticoid receptor binding | + | 0.7961 | 79.61% |
| Aromatase binding | + | 0.5287 | 52.87% |
| PPAR gamma | + | 0.7968 | 79.68% |
| Honey bee toxicity | - | 0.8201 | 82.01% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9329 | 93.29% |
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 | 98.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.82% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.28% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.21% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 94.41% | 90.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.23% | 89.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.15% | 90.08% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 91.08% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.00% | 94.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.90% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.88% | 94.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.43% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.75% | 99.15% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.09% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.79% | 97.64% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.57% | 93.00% |
| CHEMBL1949 | P62937 | Cyclophilin A | 83.35% | 98.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.94% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.92% | 98.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.20% | 91.71% |
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 | 72788665 |
| LOTUS | LTS0135728 |
| wikiData | Q104198621 |