cyclo[DL-Asp-DL-Phe-DL-Trp-DL-Lys-DL-Val-DL-nTyr-DL-Pro-DL-Tyr]
| Internal ID | 278fb564-d67d-4bea-a7a2-181191a0bc57 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[9-(4-aminobutyl)-15-benzyl-3-(4-hydroxyphenyl)-21-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23-octaoxo-6-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-18-yl]acetic acid |
| SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O |
| SMILES (Isomeric) | CC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC(=O)O)CC6=CC=C(C=C6)O)C7=CC=C(C=C7)O |
| InChI | InChI=1S/C57H68N10O12/c1-32(2)48-56(78)66-49(35-19-23-38(69)24-20-35)57(79)67-26-10-16-46(67)55(77)64-43(28-34-17-21-37(68)22-18-34)52(74)63-45(30-47(70)71)54(76)61-42(27-33-11-4-3-5-12-33)51(73)62-44(29-36-31-59-40-14-7-6-13-39(36)40)53(75)60-41(50(72)65-48)15-8-9-25-58/h3-7,11-14,17-24,31-32,41-46,48-49,59,68-69H,8-10,15-16,25-30,58H2,1-2H3,(H,60,75)(H,61,76)(H,62,73)(H,63,74)(H,64,77)(H,65,72)(H,66,78)(H,70,71) |
| InChI Key | BICXFXRKSZXLTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C57H68N10O12 |
| Molecular Weight | 1085.20 g/mol |
| Exact Mass | 1084.50181764 g/mol |
| Topological Polar Surface Area (TPSA) | 344.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-DL-Phe-DL-Trp-DL-Lys-DL-Val-DL-nTyr-DL-Pro-DL-Tyr]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asp-dl-phe-dl-trp-dl-lys-dl-val-dl-ntyr-dl-pro-dl-tyr.jpg "2D Structure of cyclo[DL-Asp-DL-Phe-DL-Trp-DL-Lys-DL-Val-DL-nTyr-DL-Pro-DL-Tyr]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7977 | 79.77% |
| Caco-2 | - | 0.8797 | 87.97% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6167 | 61.67% |
| OATP2B1 inhibitior | - | 0.5770 | 57.70% |
| OATP1B1 inhibitior | + | 0.8677 | 86.77% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7460 | 74.60% |
| BSEP inhibitior | + | 0.9735 | 97.35% |
| P-glycoprotein inhibitior | + | 0.7489 | 74.89% |
| P-glycoprotein substrate | + | 0.8588 | 85.88% |
| CYP3A4 substrate | + | 0.7198 | 71.98% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.7624 | 76.24% |
| CYP3A4 inhibition | - | 0.8948 | 89.48% |
| CYP2C9 inhibition | - | 0.8410 | 84.10% |
| CYP2C19 inhibition | - | 0.7796 | 77.96% |
| CYP2D6 inhibition | - | 0.8992 | 89.92% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | + | 0.6439 | 64.39% |
| CYP inhibitory promiscuity | - | 0.5817 | 58.17% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6213 | 62.13% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9049 | 90.49% |
| Skin irritation | - | 0.8004 | 80.04% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6685 | 66.85% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7090 | 70.90% |
| skin sensitisation | - | 0.8957 | 89.57% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7984 | 79.84% |
| Acute Oral Toxicity (c) | III | 0.6050 | 60.50% |
| Estrogen receptor binding | + | 0.8045 | 80.45% |
| Androgen receptor binding | + | 0.6746 | 67.46% |
| Thyroid receptor binding | + | 0.6101 | 61.01% |
| Glucocorticoid receptor binding | + | 0.5641 | 56.41% |
| Aromatase binding | + | 0.5842 | 58.42% |
| PPAR gamma | + | 0.7578 | 75.78% |
| Honey bee toxicity | - | 0.7926 | 79.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.6445 | 64.45% |
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% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.45% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.42% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.30% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.94% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 96.62% | 90.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.04% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.98% | 91.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.93% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.58% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 92.74% | 88.56% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.71% | 82.38% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 92.53% | 96.25% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 91.03% | 88.10% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.27% | 92.97% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 88.99% | 90.71% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.55% | 97.05% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 87.33% | 95.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 84.64% | 95.56% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.29% | 99.18% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.87% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.44% | 94.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.41% | 100.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.94% | 99.15% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.87% | 97.79% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 80.82% | 95.48% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.55% | 90.93% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.43% | 98.75% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 80.24% | 80.71% |
| CHEMBL4296 | Q15858 | Sodium channel protein type IX alpha subunit | 80.03% | 96.11% |
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compound!
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| PubChem | 162904857 |
| LOTUS | LTS0090993 |
| wikiData | Q104936384 |