7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione
| Internal ID | e26fef88-6814-4258-ab73-fb1a2a022bc2 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H26N2O8S2/c1-23-18(27)21(34-4)10-20(29)14(26)9-8-12(25)16(20)32-24(21)19(28)22(23)17(33-3)11-6-5-7-13(30-2)15(11)31-22/h5-9,12,14,16-17,25-26,29H,10H2,1-4H3 |
| InChI Key | BBMMLEPSNGCFAM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H26N2O8S2 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.11305814 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.27 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione](https://plantaedb.com/storage/docs/compounds/2023/11/24f24880-8617-11ee-8b1b-c1686c67670e.jpg "2D Structure of 7',10',10'a-trihydroxy-7-methoxy-2'-methyl-3,11'a-bis(methylsulfanyl)spiro[3H-1-benzofuran-2,3'-6a,7,10,11-tetrahydropyrazino[1,2-b][1,2]benzoxazine]-1',4'-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5927 | 59.27% |
| Caco-2 | - | 0.7403 | 74.03% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Nucleus | 0.3329 | 33.29% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5100 | 51.00% |
| P-glycoprotein inhibitior | + | 0.6177 | 61.77% |
| P-glycoprotein substrate | + | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.7216 | 72.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7924 | 79.24% |
| CYP3A4 inhibition | - | 0.6460 | 64.60% |
| CYP2C9 inhibition | - | 0.7179 | 71.79% |
| CYP2C19 inhibition | - | 0.6720 | 67.20% |
| CYP2D6 inhibition | - | 0.8583 | 85.83% |
| CYP1A2 inhibition | - | 0.7515 | 75.15% |
| CYP2C8 inhibition | + | 0.5406 | 54.06% |
| CYP inhibitory promiscuity | - | 0.7279 | 72.79% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4962 | 49.62% |
| Eye corrosion | - | 0.9811 | 98.11% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.7594 | 75.94% |
| Skin corrosion | - | 0.9188 | 91.88% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6226 | 62.26% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5189 | 51.89% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5178 | 51.78% |
| Acute Oral Toxicity (c) | III | 0.5710 | 57.10% |
| Estrogen receptor binding | + | 0.7806 | 78.06% |
| Androgen receptor binding | + | 0.7704 | 77.04% |
| Thyroid receptor binding | + | 0.6796 | 67.96% |
| Glucocorticoid receptor binding | + | 0.7340 | 73.40% |
| Aromatase binding | + | 0.6463 | 64.63% |
| PPAR gamma | + | 0.6920 | 69.20% |
| Honey bee toxicity | - | 0.6846 | 68.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 | 98.62% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.66% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.01% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 92.14% | 97.14% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.83% | 85.14% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.25% | 93.99% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.70% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.31% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.84% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.50% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.34% | 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 | 162910637 |
| LOTUS | LTS0157828 |
| wikiData | Q103816626 |