cyclo[DL-Leu-DL-Val-DL-Tyr-DL-Val-DL-Val-DL-Val]
| Internal ID | 0b6683a6-b67a-41da-bdec-ed12fc900761 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | 3-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone |
| SMILES (Canonical) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)C(C)C)CC2=CC=C(C=C2)O)C(C)C |
| SMILES (Isomeric) | CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)C(C)C)C(C)C)CC2=CC=C(C=C2)O)C(C)C |
| InChI | InChI=1S/C35H56N6O7/c1-17(2)15-24-30(43)38-26(18(3)4)32(45)37-25(16-22-11-13-23(42)14-12-22)31(44)39-28(20(7)8)34(47)41-29(21(9)10)35(48)40-27(19(5)6)33(46)36-24/h11-14,17-21,24-29,42H,15-16H2,1-10H3,(H,36,46)(H,37,45)(H,38,43)(H,39,44)(H,40,48)(H,41,47) |
| InChI Key | LGEXLQQDCZMCOX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H56N6O7 |
| Molecular Weight | 672.90 g/mol |
| Exact Mass | 672.42104815 g/mol |
| Topological Polar Surface Area (TPSA) | 195.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 1.53 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of cyclo[DL-Leu-DL-Val-DL-Tyr-DL-Val-DL-Val-DL-Val]](https://plantaedb.com/storage/docs/compounds/2023/11/cyclodl-leu-dl-val-dl-tyr-dl-val-dl-val-dl-val.jpg "2D Structure of cyclo[DL-Leu-DL-Val-DL-Tyr-DL-Val-DL-Val-DL-Val]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9689 | 96.89% |
| Caco-2 | - | 0.8416 | 84.16% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7642 | 76.42% |
| OATP2B1 inhibitior | - | 0.5756 | 57.56% |
| OATP1B1 inhibitior | + | 0.8805 | 88.05% |
| OATP1B3 inhibitior | + | 0.9337 | 93.37% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9318 | 93.18% |
| BSEP inhibitior | + | 0.8948 | 89.48% |
| P-glycoprotein inhibitior | + | 0.6785 | 67.85% |
| P-glycoprotein substrate | + | 0.6514 | 65.14% |
| CYP3A4 substrate | - | 0.5236 | 52.36% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.7951 | 79.51% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.8355 | 83.55% |
| CYP2D6 inhibition | - | 0.9317 | 93.17% |
| CYP1A2 inhibition | - | 0.9285 | 92.85% |
| CYP2C8 inhibition | - | 0.6697 | 66.97% |
| CYP inhibitory promiscuity | - | 0.9771 | 97.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7065 | 70.65% |
| Carcinogenicity (trinary) | Non-required | 0.7193 | 71.93% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.9319 | 93.19% |
| Skin irritation | - | 0.7896 | 78.96% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.6691 | 66.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3771 | 37.71% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8725 | 87.25% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6716 | 67.16% |
| Acute Oral Toxicity (c) | III | 0.6313 | 63.13% |
| Estrogen receptor binding | + | 0.7398 | 73.98% |
| Androgen receptor binding | + | 0.6727 | 67.27% |
| Thyroid receptor binding | + | 0.5626 | 56.26% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.5766 | 57.66% |
| PPAR gamma | + | 0.7297 | 72.97% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.3850 | 38.50% |
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 | 98.98% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.27% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.42% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.97% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 94.28% | 90.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.99% | 94.75% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.68% | 90.93% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 92.33% | 89.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.25% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 87.82% | 97.23% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.63% | 95.89% |
| CHEMBL1949 | P62937 | Cyclophilin A | 86.59% | 98.57% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 85.96% | 85.00% |
| CHEMBL5896 | O75164 | Lysine-specific demethylase 4A | 85.94% | 99.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.50% | 85.14% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.15% | 98.35% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.81% | 83.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.58% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.80% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.77% | 90.71% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.08% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.54% | 97.25% |
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 | 78144699 |
| LOTUS | LTS0117560 |
| wikiData | Q104170913 |