Eutypellazine P
| Internal ID | 187e7df2-034d-4016-a8cf-4ee072acda54 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3R,5aS,6S,10aR)-6-hydroxy-10a-methylsulfanylspiro[2,5a,6,10-tetrahydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H18N2O4S/c1-26-19-10-12-6-4-7-13(22)15(12)21(19)17(24)18(20-16(19)23)9-11-5-2-3-8-14(11)25-18/h2-8,13,15,22H,9-10H2,1H3,(H,20,23)/t13-,15-,18+,19+/m0/s1 |
| InChI Key | QFWGYIKIPBTLBM-JECZMYCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H18N2O4S |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.09872823 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| (3R,5aS,6S,10aR)-6-hydroxy-10a-methylsulfanylspiro(2,5a,6,10-tetrahydropyrazino(1,2-a)indole-3,2'-3H-1-benzofuran)-1,4-dione |
| (3R,5aS,6S,10aR)-6-hydroxy-10a-methylsulfanylspiro[2,5a,6,10-tetrahydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione |
| RefChem:139611 |
| CHEBI:217700 |
| (3R,5aS,6S,10aR)-6-hydroxy-10a-methylsulanylspiro[2,5a,6,10-tetrahydropyrazino[1,2-a]indole-3,2'-3H-1-benzouran]-1,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9422 | 94.22% |
| Caco-2 | + | 0.5403 | 54.03% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4760 | 47.60% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7343 | 73.43% |
| P-glycoprotein inhibitior | - | 0.7371 | 73.71% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8049 | 80.49% |
| CYP3A4 inhibition | - | 0.8900 | 89.00% |
| CYP2C9 inhibition | - | 0.6131 | 61.31% |
| CYP2C19 inhibition | - | 0.6703 | 67.03% |
| CYP2D6 inhibition | - | 0.7956 | 79.56% |
| CYP1A2 inhibition | - | 0.6838 | 68.38% |
| CYP2C8 inhibition | - | 0.6248 | 62.48% |
| CYP inhibitory promiscuity | - | 0.7059 | 70.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5079 | 50.79% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9879 | 98.79% |
| Skin irritation | - | 0.7587 | 75.87% |
| Skin corrosion | - | 0.9212 | 92.12% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4193 | 41.93% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6123 | 61.23% |
| Acute Oral Toxicity (c) | III | 0.5390 | 53.90% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.7171 | 71.71% |
| Thyroid receptor binding | - | 0.5125 | 51.25% |
| Glucocorticoid receptor binding | + | 0.6267 | 62.67% |
| Aromatase binding | + | 0.5202 | 52.02% |
| PPAR gamma | - | 0.5331 | 53.31% |
| Honey bee toxicity | - | 0.7756 | 77.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8458 | 84.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.12% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.16% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.34% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.36% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.07% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.56% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.55% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.86% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.26% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.27% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.05% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.57% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139591214 |
| LOTUS | LTS0086371 |
| wikiData | Q105219817 |