(2S,5'R)-7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
| Internal ID | 94bb03dd-ae6b-43d2-b946-aff20197342b |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S,5'R)-7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17BrO6/c1-8-5-9(19)6-12(23-4)17(8)16(20)13-10(21-2)7-11(22-3)14(18)15(13)24-17/h6-8H,5H2,1-4H3/t8-,17+/m1/s1 |
| InChI Key | JYYQOVJCDRDJRG-RBHXEPJQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H17BrO6 |
| Molecular Weight | 397.20 g/mol |
| Exact Mass | 396.02085 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2S,5'R)-7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2s5r-7-bromo-346-trimethoxy-5-methylspiro1-benzofuran-24-cyclohex-2-ene-13-dione.jpg "2D Structure of (2S,5'R)-7-bromo-3',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.8818 | 88.18% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.4686 | 46.86% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9257 | 92.57% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5065 | 50.65% |
| P-glycoprotein inhibitior | - | 0.6893 | 68.93% |
| P-glycoprotein substrate | - | 0.7956 | 79.56% |
| CYP3A4 substrate | + | 0.5125 | 51.25% |
| CYP2C9 substrate | - | 0.8270 | 82.70% |
| CYP2D6 substrate | - | 0.7792 | 77.92% |
| CYP3A4 inhibition | + | 0.7013 | 70.13% |
| CYP2C9 inhibition | - | 0.7576 | 75.76% |
| CYP2C19 inhibition | - | 0.8673 | 86.73% |
| CYP2D6 inhibition | - | 0.9119 | 91.19% |
| CYP1A2 inhibition | - | 0.8613 | 86.13% |
| CYP2C8 inhibition | - | 0.6800 | 68.00% |
| CYP inhibitory promiscuity | + | 0.8363 | 83.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8732 | 87.32% |
| Carcinogenicity (trinary) | Danger | 0.6138 | 61.38% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.8361 | 83.61% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9466 | 94.66% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6561 | 65.61% |
| Micronuclear | - | 0.5041 | 50.41% |
| Hepatotoxicity | + | 0.7710 | 77.10% |
| skin sensitisation | - | 0.7114 | 71.14% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7522 | 75.22% |
| Acute Oral Toxicity (c) | IV | 0.4765 | 47.65% |
| Estrogen receptor binding | + | 0.8275 | 82.75% |
| Androgen receptor binding | + | 0.8126 | 81.26% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.8080 | 80.80% |
| Aromatase binding | - | 0.5863 | 58.63% |
| PPAR gamma | + | 0.7942 | 79.42% |
| Honey bee toxicity | - | 0.7423 | 74.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.95% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.71% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.89% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.76% | 96.43% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.36% | 94.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.94% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.74% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.51% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 86.52% | 97.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.12% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.20% | 86.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.81% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.82% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.81% | 89.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.92% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102093886 |
| LOTUS | LTS0167526 |
| wikiData | Q105137282 |