cyclo(L-Tyr-L-Pro-L-Phe-trans-4-hydroxy-L-Pro)
| Internal ID | 431f9200-3068-4e8f-a422-f68896482a71 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (3S,6S,8R,12S,15S)-3-benzyl-8-hydroxy-12-[(4-hydroxyphenyl)methyl]-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32N4O6/c33-19-10-8-18(9-11-19)14-22-28(38)32-16-20(34)15-24(32)26(36)30-21(13-17-5-2-1-3-6-17)27(37)31-12-4-7-23(31)25(35)29-22/h1-3,5-6,8-11,20-24,33-34H,4,7,12-16H2,(H,29,35)(H,30,36)/t20-,21+,22+,23+,24+/m1/s1 |
| InChI Key | ZGIGRYSYJMUJMP-DFWAIWNTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32N4O6 |
| Molecular Weight | 520.60 g/mol |
| Exact Mass | 520.23218475 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.11 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (3S,6S,8R,12S,15S)-3-benzyl-8-hydroxy-12-((4-hydroxyphenyl)methyl)-1,4,10,13-tetrazatricyclo(13.3.0.06,10)octadecane-2,5,11,14-tetrone |
| (3S,6S,8R,12S,15S)-3-benzyl-8-hydroxy-12-[(4-hydroxyphenyl)methyl]-1,4,10,13-tetrazatricyclo[13.3.0.06,10]octadecane-2,5,11,14-tetrone |
| RefChem:129285 |
| CHEBI:199053 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9169 | 91.69% |
| Caco-2 | - | 0.8593 | 85.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8744 | 87.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6849 | 68.49% |
| BSEP inhibitior | + | 0.8615 | 86.15% |
| P-glycoprotein inhibitior | + | 0.7178 | 71.78% |
| P-glycoprotein substrate | + | 0.7314 | 73.14% |
| CYP3A4 substrate | + | 0.6169 | 61.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7120 | 71.20% |
| CYP3A4 inhibition | - | 0.6823 | 68.23% |
| CYP2C9 inhibition | - | 0.7942 | 79.42% |
| CYP2C19 inhibition | - | 0.6284 | 62.84% |
| CYP2D6 inhibition | - | 0.8689 | 86.89% |
| CYP1A2 inhibition | - | 0.9590 | 95.90% |
| CYP2C8 inhibition | + | 0.5776 | 57.76% |
| CYP inhibitory promiscuity | - | 0.6770 | 67.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6251 | 62.51% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9657 | 96.57% |
| Skin irritation | - | 0.7948 | 79.48% |
| Skin corrosion | - | 0.9529 | 95.29% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6512 | 65.12% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6017 | 60.17% |
| skin sensitisation | - | 0.9259 | 92.59% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.4815 | 48.15% |
| Acute Oral Toxicity (c) | III | 0.6549 | 65.49% |
| Estrogen receptor binding | + | 0.5362 | 53.62% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | - | 0.6439 | 64.39% |
| Glucocorticoid receptor binding | - | 0.5162 | 51.62% |
| Aromatase binding | - | 0.7083 | 70.83% |
| PPAR gamma | + | 0.6175 | 61.75% |
| Honey bee toxicity | - | 0.8581 | 85.81% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.7393 | 73.93% |
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 | 99.48% | 98.95% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 95.69% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.27% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.24% | 96.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 92.84% | 97.05% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 92.79% | 82.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.00% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.81% | 95.89% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 90.35% | 90.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.12% | 90.08% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.71% | 93.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.41% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.83% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.13% | 91.76% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.23% | 82.69% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.17% | 91.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.13% | 95.62% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 82.16% | 92.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.01% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.51% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139583586 |
| LOTUS | LTS0245986 |
| wikiData | Q75064169 |