cyclo[Ala-Orn-Tyr-Orn]
| Internal ID | 98250cfa-f2d5-40df-9a0e-0a725b42b3a0 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
| SMILES (Canonical) | CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)CC2=CC=C(C=C2)O)CCCN |
| SMILES (Isomeric) | C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)CC2=CC=C(C=C2)O)CCCN |
| InChI | InChI=1S/C22H34N6O5/c1-13-19(30)26-17(5-3-11-24)21(32)28-18(12-14-6-8-15(29)9-7-14)22(33)27-16(4-2-10-23)20(31)25-13/h6-9,13,16-18,29H,2-5,10-12,23-24H2,1H3,(H,25,31)(H,26,30)(H,27,33)(H,28,32)/t13-,16-,17-,18-/m0/s1 |
| InChI Key | KBVNEBGZKSSKBI-MGHWNKPDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34N6O5 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.25906821 g/mol |
| Topological Polar Surface Area (TPSA) | 189.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.61 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| (3S,6S,9S,12S)-3,9-bis(3-aminopropyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone |
![2D Structure of cyclo[Ala-Orn-Tyr-Orn]](https://plantaedb.com/storage/docs/compounds/2023/11/cycloala-orn-tyr-orn.jpg "2D Structure of cyclo[Ala-Orn-Tyr-Orn]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9163 | 91.63% |
| Caco-2 | - | 0.8745 | 87.45% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8725 | 87.25% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7372 | 73.72% |
| P-glycoprotein inhibitior | + | 0.6638 | 66.38% |
| P-glycoprotein substrate | + | 0.7447 | 74.47% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7165 | 71.65% |
| CYP3A4 inhibition | - | 0.8560 | 85.60% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.8225 | 82.25% |
| CYP2D6 inhibition | - | 0.9486 | 94.86% |
| CYP1A2 inhibition | - | 0.8865 | 88.65% |
| CYP2C8 inhibition | + | 0.6291 | 62.91% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.7174 | 71.74% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | - | 0.7631 | 76.31% |
| Skin corrosion | - | 0.9230 | 92.30% |
| Ames mutagenesis | - | 0.7053 | 70.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4522 | 45.22% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.5200 | 52.00% |
| skin sensitisation | - | 0.8954 | 89.54% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7009 | 70.09% |
| Acute Oral Toxicity (c) | III | 0.7150 | 71.50% |
| Estrogen receptor binding | + | 0.5509 | 55.09% |
| Androgen receptor binding | + | 0.7381 | 73.81% |
| Thyroid receptor binding | - | 0.5307 | 53.07% |
| Glucocorticoid receptor binding | + | 0.5762 | 57.62% |
| Aromatase binding | + | 0.5177 | 51.77% |
| PPAR gamma | + | 0.6311 | 63.11% |
| Honey bee toxicity | - | 0.9465 | 94.65% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.9306 | 93.06% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.08% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.24% | 83.82% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 92.20% | 93.10% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.84% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.72% | 97.09% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 87.66% | 91.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.15% | 85.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.13% | 90.24% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.89% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.81% | 86.33% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.46% | 94.01% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.12% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.59% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587912 |
| LOTUS | LTS0258196 |
| wikiData | Q105138551 |