cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-)
| Internal ID | 030dd0f4-58fa-4261-966f-9aac0a081718 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (6S,9S,12S,15S)-6,12-dibenzyl-9-propan-2-yl-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone |
| SMILES (Canonical) | CC(C)C1C(=O)NC(C(=O)NCC(=O)N2CCCC2C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4 |
| SMILES (Isomeric) | CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CC=CC=C4 |
| InChI | InChI=1S/C30H37N5O5/c1-19(2)26-30(40)33-22(16-20-10-5-3-6-11-20)27(37)31-18-25(36)35-15-9-14-24(35)29(39)32-23(28(38)34-26)17-21-12-7-4-8-13-21/h3-8,10-13,19,22-24,26H,9,14-18H2,1-2H3,(H,31,37)(H,32,39)(H,33,40)(H,34,38)/t22-,23-,24-,26-/m0/s1 |
| InChI Key | HAELIUOODAFSKB-IGRGDXOOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H37N5O5 |
| Molecular Weight | 547.60 g/mol |
| Exact Mass | 547.27946930 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 0.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| cyclo(Gly(1)-Pro(2)-Phe(3)-Val(4)-Phe(5)-) |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8731 | 87.31% |
| Caco-2 | - | 0.8627 | 86.27% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6342 | 63.42% |
| OATP2B1 inhibitior | - | 0.7205 | 72.05% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | + | 0.9589 | 95.89% |
| P-glycoprotein inhibitior | + | 0.8193 | 81.93% |
| P-glycoprotein substrate | + | 0.7854 | 78.54% |
| CYP3A4 substrate | + | 0.5910 | 59.10% |
| CYP2C9 substrate | - | 0.6180 | 61.80% |
| CYP2D6 substrate | - | 0.7959 | 79.59% |
| CYP3A4 inhibition | - | 0.8523 | 85.23% |
| CYP2C9 inhibition | - | 0.7139 | 71.39% |
| CYP2C19 inhibition | - | 0.5960 | 59.60% |
| CYP2D6 inhibition | - | 0.9297 | 92.97% |
| CYP1A2 inhibition | - | 0.9744 | 97.44% |
| CYP2C8 inhibition | - | 0.7652 | 76.52% |
| CYP inhibitory promiscuity | - | 0.9082 | 90.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9744 | 97.44% |
| Skin irritation | - | 0.8039 | 80.39% |
| Skin corrosion | - | 0.9402 | 94.02% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8121 | 81.21% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5319 | 53.19% |
| skin sensitisation | - | 0.9178 | 91.78% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7201 | 72.01% |
| Acute Oral Toxicity (c) | III | 0.6993 | 69.93% |
| Estrogen receptor binding | + | 0.5500 | 55.00% |
| Androgen receptor binding | + | 0.6031 | 60.31% |
| Thyroid receptor binding | - | 0.5515 | 55.15% |
| Glucocorticoid receptor binding | + | 0.5967 | 59.67% |
| Aromatase binding | - | 0.6328 | 63.28% |
| PPAR gamma | + | 0.7351 | 73.51% |
| Honey bee toxicity | - | 0.9029 | 90.29% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.7887 | 78.87% |
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 | 99.61% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.77% | 85.14% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 94.35% | 97.64% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 93.97% | 90.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.93% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 90.96% | 92.97% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.69% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.19% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.66% | 94.45% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.20% | 99.18% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.77% | 93.03% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 85.20% | 96.31% |
| CHEMBL3202 | P48147 | Prolyl endopeptidase | 85.12% | 90.65% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 84.03% | 95.51% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.98% | 97.14% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.22% | 92.67% |
| CHEMBL4071 | P08311 | Cathepsin G | 81.67% | 94.64% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.57% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.43% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.37% | 91.11% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.27% | 88.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 80.90% | 91.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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