7,10,10a-Trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulfanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione
| Internal ID | e04889b4-353e-47c1-bf41-86a672ba171c |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 7,10,10a-trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulfanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26N2O9S/c1-23-12(9-11-5-7-14(31-2)17(32-3)16(11)27)19(28)24-22(34-4,20(23)29)10-21(30)15(26)8-6-13(25)18(21)33-24/h5-9,13,15,18,25-27,30H,10H2,1-4H3 |
| InChI Key | HBXKCYHTTYDURW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O9S |
| Molecular Weight | 494.50 g/mol |
| Exact Mass | 494.13590158 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.16 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7,10,10a-Trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulfanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione](https://plantaedb.com/storage/docs/compounds/2023/11/485762a0-87cd-11ee-a1c9-ff19aebd3cb1.jpg "2D Structure of 7,10,10a-Trihydroxy-3-[(2-hydroxy-3,4-dimethoxyphenyl)methylidene]-2-methyl-11a-methylsulfanyl-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine-1,4-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6193 | 61.93% |
| Caco-2 | - | 0.7306 | 73.06% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3450 | 34.50% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.8501 | 85.01% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6038 | 60.38% |
| P-glycoprotein inhibitior | + | 0.5925 | 59.25% |
| P-glycoprotein substrate | + | 0.5258 | 52.58% |
| CYP3A4 substrate | + | 0.6906 | 69.06% |
| CYP2C9 substrate | - | 0.8012 | 80.12% |
| CYP2D6 substrate | - | 0.8181 | 81.81% |
| CYP3A4 inhibition | - | 0.6199 | 61.99% |
| CYP2C9 inhibition | - | 0.7261 | 72.61% |
| CYP2C19 inhibition | - | 0.6725 | 67.25% |
| CYP2D6 inhibition | - | 0.8648 | 86.48% |
| CYP1A2 inhibition | - | 0.7088 | 70.88% |
| CYP2C8 inhibition | + | 0.5433 | 54.33% |
| CYP inhibitory promiscuity | - | 0.6987 | 69.87% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5197 | 51.97% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9492 | 94.92% |
| Skin irritation | - | 0.7583 | 75.83% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5328 | 53.28% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8303 | 83.03% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5982 | 59.82% |
| Acute Oral Toxicity (c) | III | 0.5759 | 57.59% |
| Estrogen receptor binding | + | 0.8096 | 80.96% |
| Androgen receptor binding | + | 0.7252 | 72.52% |
| Thyroid receptor binding | + | 0.6576 | 65.76% |
| Glucocorticoid receptor binding | + | 0.7552 | 75.52% |
| Aromatase binding | + | 0.6351 | 63.51% |
| PPAR gamma | + | 0.6127 | 61.27% |
| Honey bee toxicity | - | 0.7351 | 73.51% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8870 | 88.70% |
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 | 96.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.69% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.23% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.65% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.62% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.61% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.49% | 93.40% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.01% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 86.48% | 98.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.48% | 80.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.55% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.44% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.86% | 90.24% |
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 | 163051408 |
| LOTUS | LTS0232628 |
| wikiData | Q104920039 |