cyclo[DL-Asp-DL-Ser-DL-hArg-Unk-DL-Val-DL-xiThr-DL-Tyr-DL-Pro-DL-Phe]
| Internal ID | 83624d1f-9889-48b4-8245-7aa35fe6ff3c |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 2-[22-benzyl-13-[4-(diaminomethylideneamino)butyl]-6-(1-hydroxyethyl)-16-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-11-methyl-2,5,8,12,15,18,21,24-octaoxo-9-propan-2-yl-1,4,7,10,14,17,20,23-octazabicyclo[23.3.0]octacosan-19-yl]acetic acid |
| SMILES (Canonical) | CC1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(N1)C(C)C)C(C)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC(=O)O)CO)CCCCN=C(N)N |
| SMILES (Isomeric) | CC1C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)C(NC(=O)C(NC(=O)C(N1)C(C)C)C(C)O)CC3=CC=C(C=C3)O)CC4=CC=CC=C4)CC(=O)O)CO)CCCCN=C(N)N |
| InChI | InChI=1S/C48H69N11O13/c1-25(2)38-45(70)58-39(27(4)61)46(71)56-34(22-29-15-17-30(62)18-16-29)47(72)59-20-10-14-36(59)44(69)55-32(21-28-11-6-5-7-12-28)41(66)54-33(23-37(63)64)42(67)57-35(24-60)43(68)53-31(40(65)26(3)52-38)13-8-9-19-51-48(49)50/h5-7,11-12,15-18,25-27,31-36,38-39,52,60-62H,8-10,13-14,19-24H2,1-4H3,(H,53,68)(H,54,66)(H,55,69)(H,56,71)(H,57,67)(H,58,70)(H,63,64)(H4,49,50,51) |
| InChI Key | LVMQORQTDFHHCU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C48H69N11O13 |
| Molecular Weight | 1008.10 g/mol |
| Exact Mass | 1007.50763130 g/mol |
| Topological Polar Surface Area (TPSA) | 386.00 Ų |
| XlogP | -2.00 |
| Atomic LogP (AlogP) | -3.05 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 13 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Asp-DL-Ser-DL-hArg-Unk-DL-Val-DL-xiThr-DL-Tyr-DL-Pro-DL-Phe]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-asp-dl-ser-dl-harg-unk-dl-val-dl-xithr-dl-tyr-dl-pro-dl-phe.jpg "2D Structure of cyclo[DL-Asp-DL-Ser-DL-hArg-Unk-DL-Val-DL-xiThr-DL-Tyr-DL-Pro-DL-Phe]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7126 | 71.26% |
| Caco-2 | - | 0.8710 | 87.10% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5524 | 55.24% |
| OATP2B1 inhibitior | - | 0.7136 | 71.36% |
| OATP1B1 inhibitior | + | 0.8347 | 83.47% |
| OATP1B3 inhibitior | + | 0.9358 | 93.58% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9203 | 92.03% |
| P-glycoprotein inhibitior | + | 0.7440 | 74.40% |
| P-glycoprotein substrate | + | 0.8833 | 88.33% |
| CYP3A4 substrate | + | 0.7030 | 70.30% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7619 | 76.19% |
| CYP3A4 inhibition | - | 0.8753 | 87.53% |
| CYP2C9 inhibition | - | 0.8887 | 88.87% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.8944 | 89.44% |
| CYP1A2 inhibition | - | 0.8850 | 88.50% |
| CYP2C8 inhibition | + | 0.7242 | 72.42% |
| CYP inhibitory promiscuity | - | 0.9725 | 97.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5912 | 59.12% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9029 | 90.29% |
| Skin irritation | - | 0.7778 | 77.78% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6666 | 66.66% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8529 | 85.29% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5981 | 59.81% |
| Acute Oral Toxicity (c) | III | 0.5560 | 55.60% |
| Estrogen receptor binding | + | 0.7802 | 78.02% |
| Androgen receptor binding | + | 0.6627 | 66.27% |
| Thyroid receptor binding | + | 0.5952 | 59.52% |
| Glucocorticoid receptor binding | + | 0.6433 | 64.33% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.7751 | 77.51% |
| Honey bee toxicity | - | 0.7755 | 77.55% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7973 | 79.73% |
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 | 99.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.53% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.79% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.80% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.26% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.78% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.31% | 97.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 93.75% | 82.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.63% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.16% | 85.14% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 91.89% | 90.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.06% | 99.17% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 89.87% | 90.08% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.57% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.85% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.28% | 86.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.79% | 96.47% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 87.75% | 93.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.81% | 97.05% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 85.53% | 88.10% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.51% | 87.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.09% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.06% | 97.14% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.43% | 92.97% |
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 | 162858385 |
| LOTUS | LTS0261843 |
| wikiData | Q105157927 |