Cyclo(4-hydroxy-S-Pro-S-Trp)
| Internal ID | 28c6b7ab-eb44-4cbf-b548-31c715e824ef |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,8aS)-7-hydroxy-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | C1C(CN2C1C(=O)NC(C2=O)CC3=CNC4=CC=CC=C43)O |
| SMILES (Isomeric) | C1[C@H]2C(=O)N[C@H](C(=O)N2CC1O)CC3=CNC4=CC=CC=C43 |
| InChI | InChI=1S/C16H17N3O3/c20-10-6-14-15(21)18-13(16(22)19(14)8-10)5-9-7-17-12-4-2-1-3-11(9)12/h1-4,7,10,13-14,17,20H,5-6,8H2,(H,18,21)/t10?,13-,14-/m0/s1 |
| InChI Key | NKMYDIXLLZQYJO-RYQGGHCKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H17N3O3 |
| Molecular Weight | 299.32 g/mol |
| Exact Mass | 299.12699141 g/mol |
| Topological Polar Surface Area (TPSA) | 85.40 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9662 | 96.62% |
| Caco-2 | + | 0.6098 | 60.98% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8683 | 86.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9046 | 90.46% |
| OATP1B3 inhibitior | + | 0.9384 | 93.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6463 | 64.63% |
| P-glycoprotein inhibitior | - | 0.9171 | 91.71% |
| P-glycoprotein substrate | - | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6282 | 62.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7424 | 74.24% |
| CYP3A4 inhibition | - | 0.8168 | 81.68% |
| CYP2C9 inhibition | - | 0.7788 | 77.88% |
| CYP2C19 inhibition | - | 0.8131 | 81.31% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.9172 | 91.72% |
| CYP2C8 inhibition | - | 0.8214 | 82.14% |
| CYP inhibitory promiscuity | - | 0.6625 | 66.25% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6354 | 63.54% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9937 | 99.37% |
| Skin irritation | - | 0.8132 | 81.32% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3659 | 36.59% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6074 | 60.74% |
| skin sensitisation | - | 0.9222 | 92.22% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4635 | 46.35% |
| Acute Oral Toxicity (c) | III | 0.5540 | 55.40% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5602 | 56.02% |
| Thyroid receptor binding | - | 0.6948 | 69.48% |
| Glucocorticoid receptor binding | + | 0.6480 | 64.80% |
| Aromatase binding | + | 0.7116 | 71.16% |
| PPAR gamma | - | 0.5442 | 54.42% |
| Honey bee toxicity | - | 0.8429 | 84.29% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.5054 | 50.54% |
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 | 98.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.40% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.36% | 88.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.22% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.71% | 97.09% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.17% | 97.64% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.84% | 91.49% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.02% | 90.08% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.57% | 92.62% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 87.49% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.44% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.66% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.86% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.42% | 98.59% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.45% | 89.62% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.42% | 83.82% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.06% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.35% | 93.99% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.80% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.79% | 94.45% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.33% | 91.76% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.16% | 96.39% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.27% | 91.81% |
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 | 139584395 |
| LOTUS | LTS0105293 |
| wikiData | Q77368178 |