6-hydroxy-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione
| Internal ID | 6aaed55f-d3d1-47aa-a9b3-565b044344b1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 6-hydroxy-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H16N2O4S/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/h2-8,22H,9-10H2,1H3,(H,20,23) |
| InChI Key | QEJFLMXVVNWJQD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H16N2O4S |
| Molecular Weight | 368.40 g/mol |
| Exact Mass | 368.08307817 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-hydroxy-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxy-10a-methylsulfanylspiro210-dihydropyrazino12-aindole-32-3h-1-benzofuran-14-dione.jpg "2D Structure of 6-hydroxy-10a-methylsulfanylspiro[2,10-dihydropyrazino[1,2-a]indole-3,2'-3H-1-benzofuran]-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7593 | 75.93% |
| Caco-2 | - | 0.5578 | 55.78% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.4277 | 42.77% |
| OATP2B1 inhibitior | - | 0.5752 | 57.52% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8314 | 83.14% |
| BSEP inhibitior | - | 0.6819 | 68.19% |
| P-glycoprotein inhibitior | - | 0.6513 | 65.13% |
| P-glycoprotein substrate | - | 0.6357 | 63.57% |
| CYP3A4 substrate | + | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.8106 | 81.06% |
| CYP2D6 substrate | - | 0.7901 | 79.01% |
| CYP3A4 inhibition | - | 0.8755 | 87.55% |
| CYP2C9 inhibition | - | 0.7075 | 70.75% |
| CYP2C19 inhibition | - | 0.6996 | 69.96% |
| CYP2D6 inhibition | - | 0.8467 | 84.67% |
| CYP1A2 inhibition | - | 0.6994 | 69.94% |
| CYP2C8 inhibition | - | 0.7492 | 74.92% |
| CYP inhibitory promiscuity | - | 0.7727 | 77.27% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5403 | 54.03% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9536 | 95.36% |
| Skin irritation | - | 0.7732 | 77.32% |
| Skin corrosion | - | 0.9313 | 93.13% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5730 | 57.30% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.7535 | 75.35% |
| Acute Oral Toxicity (c) | III | 0.5839 | 58.39% |
| Estrogen receptor binding | + | 0.6684 | 66.84% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.5482 | 54.82% |
| Glucocorticoid receptor binding | + | 0.6528 | 65.28% |
| Aromatase binding | + | 0.6474 | 64.74% |
| PPAR gamma | + | 0.6793 | 67.93% |
| Honey bee toxicity | - | 0.8290 | 82.90% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7943 | 79.43% |
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 | 97.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.84% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.74% | 93.99% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.35% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.36% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.35% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.28% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.99% | 88.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.40% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.33% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.20% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.03% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.27% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163003432 |
| LOTUS | LTS0002296 |
| wikiData | Q105158986 |