7-hydroxy-3'-(hydroxymethyl)-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
| Internal ID | 25ef04a5-bad2-4c28-8b37-207123b169c1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 7-hydroxy-3'-(hydroxymethyl)-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N2O4S2/c1-20-13(6-16)11(19)14-12(10(18)15-13)5-7-3-2-4-8(17)9(7)21-12/h2-4,8-9,16-17H,5-6H2,1H3,(H,14,19)(H,15,18) |
| InChI Key | XSLRYBHITZPVBL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H16N2O4S2 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.05514934 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.66 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3'-(hydroxymethyl)-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4ae600d0-882c-11ee-ab94-591ba369ffc8.jpg "2D Structure of 7-hydroxy-3'-(hydroxymethyl)-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8571 | 85.71% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5804 | 58.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9140 | 91.40% |
| OATP1B3 inhibitior | + | 0.9414 | 94.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8899 | 88.99% |
| BSEP inhibitior | - | 0.9151 | 91.51% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.5457 | 54.57% |
| CYP3A4 substrate | + | 0.5553 | 55.53% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8294 | 82.94% |
| CYP3A4 inhibition | - | 0.9112 | 91.12% |
| CYP2C9 inhibition | - | 0.6927 | 69.27% |
| CYP2C19 inhibition | - | 0.7489 | 74.89% |
| CYP2D6 inhibition | - | 0.8641 | 86.41% |
| CYP1A2 inhibition | - | 0.6638 | 66.38% |
| CYP2C8 inhibition | - | 0.8063 | 80.63% |
| CYP inhibitory promiscuity | - | 0.6470 | 64.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5956 | 59.56% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9876 | 98.76% |
| Skin irritation | - | 0.7536 | 75.36% |
| Skin corrosion | - | 0.9199 | 91.99% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5730 | 57.30% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.7052 | 70.52% |
| skin sensitisation | - | 0.8316 | 83.16% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.5500 | 55.00% |
| Estrogen receptor binding | - | 0.8461 | 84.61% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6878 | 68.78% |
| Glucocorticoid receptor binding | - | 0.7436 | 74.36% |
| Aromatase binding | - | 0.6374 | 63.74% |
| PPAR gamma | - | 0.4938 | 49.38% |
| Honey bee toxicity | - | 0.8692 | 86.92% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.4706 | 47.06% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.97% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.86% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.91% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.38% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.78% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.78% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.36% | 94.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.81% | 96.90% |
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 | 162915630 |
| LOTUS | LTS0054684 |
| wikiData | Q104201304 |