7-hydroxy-3'-[(2-hydroxyphenyl)methyl]-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione
| Internal ID | d4b2825c-1332-4881-891b-2501b7d4caf3 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 7-hydroxy-3'-[(2-hydroxyphenyl)methyl]-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione |
| SMILES (Canonical) | CSC1(C(=O)NC2(CC3=CC=CC(C3S2)O)C(=O)N1)CC4=CC=CC=C4O |
| SMILES (Isomeric) | CSC1(C(=O)NC2(CC3=CC=CC(C3S2)O)C(=O)N1)CC4=CC=CC=C4O |
| InChI | InChI=1S/C19H20N2O4S2/c1-26-18(9-11-5-2-3-7-13(11)22)16(24)21-19(17(25)20-18)10-12-6-4-8-14(23)15(12)27-19/h2-8,14-15,22-23H,9-10H2,1H3,(H,20,25)(H,21,24) |
| InChI Key | ASCPOWAIANPXPH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H20N2O4S2 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.08644947 g/mol |
| Topological Polar Surface Area (TPSA) | 149.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-hydroxy-3'-[(2-hydroxyphenyl)methyl]-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/3d98c710-8599-11ee-8362-5314f3dec1b6.jpg "2D Structure of 7-hydroxy-3'-[(2-hydroxyphenyl)methyl]-3'-methylsulfanylspiro[7,7a-dihydro-3H-1-benzothiophene-2,6'-piperazine]-2',5'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9399 | 93.99% |
| Caco-2 | - | 0.7928 | 79.28% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6145 | 61.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8649 | 86.49% |
| BSEP inhibitior | + | 0.7385 | 73.85% |
| P-glycoprotein inhibitior | - | 0.7619 | 76.19% |
| P-glycoprotein substrate | + | 0.5540 | 55.40% |
| CYP3A4 substrate | + | 0.6102 | 61.02% |
| CYP2C9 substrate | - | 0.5951 | 59.51% |
| CYP2D6 substrate | - | 0.8038 | 80.38% |
| CYP3A4 inhibition | - | 0.6182 | 61.82% |
| CYP2C9 inhibition | + | 0.5344 | 53.44% |
| CYP2C19 inhibition | - | 0.5888 | 58.88% |
| CYP2D6 inhibition | - | 0.7819 | 78.19% |
| CYP1A2 inhibition | - | 0.5916 | 59.16% |
| CYP2C8 inhibition | - | 0.5600 | 56.00% |
| CYP inhibitory promiscuity | + | 0.6542 | 65.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5936 | 59.36% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9716 | 97.16% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9219 | 92.19% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4540 | 45.40% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8229 | 82.29% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.7026 | 70.26% |
| Acute Oral Toxicity (c) | III | 0.5702 | 57.02% |
| Estrogen receptor binding | + | 0.6326 | 63.26% |
| Androgen receptor binding | + | 0.6421 | 64.21% |
| Thyroid receptor binding | - | 0.4871 | 48.71% |
| Glucocorticoid receptor binding | + | 0.6022 | 60.22% |
| Aromatase binding | + | 0.6376 | 63.76% |
| PPAR gamma | + | 0.6307 | 63.07% |
| Honey bee toxicity | - | 0.8237 | 82.37% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9207 | 92.07% |
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% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.78% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.39% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.21% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.59% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.77% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.47% | 85.14% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 83.86% | 83.57% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.92% | 90.00% |
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 | 162855963 |
| LOTUS | LTS0153251 |
| wikiData | Q103816386 |