cyclo[DL-Leu-DL-xiThr-DL-Val-DL-Pro-DL-Trp-DL-Pro-DL-Phe-DL-Pro]
| Internal ID | 79dbf56f-5936-4bfa-a983-41b3c9e6b19c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-benzyl-24-(1-hydroxyethyl)-12-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-21-propan-2-yl-1,4,10,13,19,22,25,28-octazatetracyclo[28.3.0.06,10.015,19]tritriacontane-2,5,11,14,20,23,26,29-octone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)C(C)C)C(C)O |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)N4CCCC4C(=O)N1)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)C(C)C)C(C)O |
| InChI | InChI=1S/C50H67N9O9/c1-28(2)24-35-43(61)56-42(30(5)60)47(65)55-41(29(3)4)50(68)59-23-13-20-40(59)46(64)54-37(26-32-27-51-34-17-10-9-16-33(32)34)49(67)58-22-12-19-39(58)45(63)53-36(25-31-14-7-6-8-15-31)48(66)57-21-11-18-38(57)44(62)52-35/h6-10,14-17,27-30,35-42,51,60H,11-13,18-26H2,1-5H3,(H,52,62)(H,53,63)(H,54,64)(H,55,65)(H,56,61) |
| InChI Key | PQHJKVOBHFTBOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C50H67N9O9 |
| Molecular Weight | 938.10 g/mol |
| Exact Mass | 937.50617475 g/mol |
| Topological Polar Surface Area (TPSA) | 242.00 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 1.45 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-xiThr-DL-Val-DL-Pro-DL-Trp-DL-Pro-DL-Phe-DL-Pro]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-xithr-dl-val-dl-pro-dl-trp-dl-pro-dl-phe-dl-pro.jpg "2D Structure of cyclo[DL-Leu-DL-xiThr-DL-Val-DL-Pro-DL-Trp-DL-Pro-DL-Phe-DL-Pro]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8137 | 81.37% |
| Caco-2 | - | 0.8756 | 87.56% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7080 | 70.80% |
| OATP2B1 inhibitior | - | 0.5700 | 57.00% |
| OATP1B1 inhibitior | + | 0.8884 | 88.84% |
| OATP1B3 inhibitior | + | 0.9228 | 92.28% |
| MATE1 inhibitior | - | 0.8868 | 88.68% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9501 | 95.01% |
| P-glycoprotein inhibitior | + | 0.7581 | 75.81% |
| P-glycoprotein substrate | + | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.6954 | 69.54% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7769 | 77.69% |
| CYP3A4 inhibition | - | 0.6801 | 68.01% |
| CYP2C9 inhibition | - | 0.7725 | 77.25% |
| CYP2C19 inhibition | - | 0.7718 | 77.18% |
| CYP2D6 inhibition | - | 0.8855 | 88.55% |
| CYP1A2 inhibition | - | 0.9129 | 91.29% |
| CYP2C8 inhibition | - | 0.6367 | 63.67% |
| CYP inhibitory promiscuity | - | 0.7055 | 70.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9104 | 91.04% |
| Skin irritation | - | 0.7966 | 79.66% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3871 | 38.71% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5630 | 56.30% |
| skin sensitisation | - | 0.9073 | 90.73% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7853 | 78.53% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | + | 0.8318 | 83.18% |
| Androgen receptor binding | + | 0.6470 | 64.70% |
| Thyroid receptor binding | + | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | + | 0.5550 | 55.50% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | + | 0.7865 | 78.65% |
| Honey bee toxicity | - | 0.8216 | 82.16% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8846 | 88.46% |
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% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.20% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 97.84% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.93% | 95.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 96.83% | 96.31% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.43% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 93.55% | 88.56% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.07% | 92.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.52% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.02% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.15% | 94.45% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.04% | 90.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.02% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.71% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.55% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.07% | 89.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.81% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.68% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.45% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 86.36% | 82.38% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 85.86% | 96.25% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 84.38% | 91.76% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.08% | 90.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.36% | 83.82% |
| CHEMBL1949 | P62937 | Cyclophilin A | 82.01% | 98.57% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 81.44% | 90.65% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 81.08% | 92.67% |
| CHEMBL228 | P31645 | Serotonin transporter | 80.51% | 95.51% |
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| PubChem | 73120516 |
| LOTUS | LTS0222046 |
| wikiData | Q105213237 |