3S-hydroxylcyclo(S-Pro-S-Phe)
| Internal ID | 2c4e26af-9d2b-4958-b946-083cea43aede |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,8aS)-3-benzyl-6-hydroxy-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H16N2O3/c17-12-7-6-11-13(18)15-10(14(19)16(11)12)8-9-4-2-1-3-5-9/h1-5,10-12,17H,6-8H2,(H,15,18)/t10-,11-,12?/m0/s1 |
| InChI Key | BAMJSSRCISLLPC-NDQFZYFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16N2O3 |
| Molecular Weight | 260.29 g/mol |
| Exact Mass | 260.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 69.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 0.04 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9575 | 95.75% |
| Caco-2 | + | 0.7285 | 72.85% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8313 | 83.13% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9284 | 92.84% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6525 | 65.25% |
| BSEP inhibitior | - | 0.8480 | 84.80% |
| P-glycoprotein inhibitior | - | 0.9577 | 95.77% |
| P-glycoprotein substrate | - | 0.7433 | 74.33% |
| CYP3A4 substrate | - | 0.5239 | 52.39% |
| CYP2C9 substrate | - | 0.8092 | 80.92% |
| CYP2D6 substrate | - | 0.7833 | 78.33% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.8701 | 87.01% |
| CYP1A2 inhibition | - | 0.9414 | 94.14% |
| CYP2C8 inhibition | - | 0.8458 | 84.58% |
| CYP inhibitory promiscuity | - | 0.9459 | 94.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9950 | 99.50% |
| Skin irritation | - | 0.8061 | 80.61% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6072 | 60.72% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5072 | 50.72% |
| skin sensitisation | - | 0.9158 | 91.58% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | - | 0.6777 | 67.77% |
| Androgen receptor binding | - | 0.5483 | 54.83% |
| Thyroid receptor binding | - | 0.8211 | 82.11% |
| Glucocorticoid receptor binding | - | 0.5410 | 54.10% |
| Aromatase binding | - | 0.6022 | 60.22% |
| PPAR gamma | - | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.9576 | 95.76% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8365 | 83.65% |
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 | 97.96% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.88% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.39% | 83.82% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 92.41% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.39% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.92% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.21% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.83% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.13% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.10% | 94.45% |
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 | 14127743 |
| LOTUS | LTS0117369 |
| wikiData | Q105100415 |