cyclo[DL-Ala-DL-Val-DL-Val-DL-Lys-DL-Val-DL-Phe-DL-Leu-DL-Val]
| Internal ID | 16d020fc-41c7-4411-89dd-9ee898abead8 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | 3-(4-aminobutyl)-21-benzyl-12-methyl-18-(2-methylpropyl)-6,9,15,24-tetra(propan-2-yl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C44H73N9O8/c1-23(2)21-31-40(57)52-33(24(3)4)41(58)46-28(11)37(54)50-36(27(9)10)44(61)53-35(26(7)8)42(59)47-30(19-15-16-20-45)38(55)51-34(25(5)6)43(60)49-32(39(56)48-31)22-29-17-13-12-14-18-29/h12-14,17-18,23-28,30-36H,15-16,19-22,45H2,1-11H3,(H,46,58)(H,47,59)(H,48,56)(H,49,60)(H,50,54)(H,51,55)(H,52,57)(H,53,61) |
| InChI Key | BVNDPZOTDCKYRQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C44H73N9O8 |
| Molecular Weight | 856.10 g/mol |
| Exact Mass | 855.55821032 g/mol |
| Topological Polar Surface Area (TPSA) | 259.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 0.94 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Ala-DL-Val-DL-Val-DL-Lys-DL-Val-DL-Phe-DL-Leu-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-ala-dl-val-dl-val-dl-lys-dl-val-dl-phe-dl-leu-dl-val.jpg "2D Structure of cyclo[DL-Ala-DL-Val-DL-Val-DL-Lys-DL-Val-DL-Phe-DL-Leu-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9351 | 93.51% |
| Caco-2 | - | 0.8605 | 86.05% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5455 | 54.55% |
| OATP2B1 inhibitior | + | 0.5689 | 56.89% |
| OATP1B1 inhibitior | + | 0.9016 | 90.16% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8464 | 84.64% |
| P-glycoprotein inhibitior | + | 0.7603 | 76.03% |
| P-glycoprotein substrate | + | 0.8454 | 84.54% |
| CYP3A4 substrate | + | 0.5526 | 55.26% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.7302 | 73.02% |
| CYP3A4 inhibition | - | 0.8503 | 85.03% |
| CYP2C9 inhibition | - | 0.9233 | 92.33% |
| CYP2C19 inhibition | - | 0.8318 | 83.18% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.9038 | 90.38% |
| CYP2C8 inhibition | - | 0.6417 | 64.17% |
| CYP inhibitory promiscuity | - | 0.9894 | 98.94% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6942 | 69.42% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.9190 | 91.90% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7580 | 75.80% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8935 | 89.35% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8262 | 82.62% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6878 | 68.78% |
| Acute Oral Toxicity (c) | III | 0.7113 | 71.13% |
| Estrogen receptor binding | + | 0.7682 | 76.82% |
| Androgen receptor binding | + | 0.6877 | 68.77% |
| Thyroid receptor binding | + | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | + | 0.6656 | 66.56% |
| Aromatase binding | + | 0.6229 | 62.29% |
| PPAR gamma | + | 0.7585 | 75.85% |
| Honey bee toxicity | - | 0.8820 | 88.20% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 99.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.10% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL1949 | P62937 | Cyclophilin A | 91.24% | 98.57% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.55% | 96.47% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.61% | 93.18% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.79% | 97.23% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.52% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.55% | 94.75% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.38% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.14% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.81% | 95.50% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 83.22% | 97.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.88% | 94.73% |
| CHEMBL1293287 | P14735 | Insulin-degrading enzyme | 82.32% | 88.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 81.94% | 90.24% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.47% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.36% | 95.89% |
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 | 162988925 |
| LOTUS | LTS0244239 |
| wikiData | Q103817057 |