7-Chloro-3',5,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
| Internal ID | 83b078c4-b2a8-4ec0-91f3-e94918c00927 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 7-chloro-3',5,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H17ClO6/c1-8-5-9(19)6-12(22-3)17(8)16(20)10-7-11(21-2)15(23-4)13(18)14(10)24-17/h6-8H,5H2,1-4H3 |
| InChI Key | PTVPHTFSNQVBQH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H17ClO6 |
| Molecular Weight | 352.80 g/mol |
| Exact Mass | 352.0713660 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-Chloro-3',5,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/7-chloro-356-trimethoxy-5-methylspiro1-benzofuran-24-cyclohex-2-ene-13-dione.jpg "2D Structure of 7-Chloro-3',5,6-trimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8984 | 89.84% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5780 | 57.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4659 | 46.59% |
| P-glycoprotein inhibitior | - | 0.6863 | 68.63% |
| P-glycoprotein substrate | - | 0.7997 | 79.97% |
| CYP3A4 substrate | + | 0.5841 | 58.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7942 | 79.42% |
| CYP3A4 inhibition | + | 0.7043 | 70.43% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9026 | 90.26% |
| CYP2D6 inhibition | - | 0.9231 | 92.31% |
| CYP1A2 inhibition | - | 0.9046 | 90.46% |
| CYP2C8 inhibition | - | 0.6360 | 63.60% |
| CYP inhibitory promiscuity | + | 0.8235 | 82.35% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8311 | 83.11% |
| Carcinogenicity (trinary) | Danger | 0.6231 | 62.31% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.7164 | 71.64% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4602 | 46.02% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | + | 0.7552 | 75.52% |
| skin sensitisation | - | 0.6986 | 69.86% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5934 | 59.34% |
| Acute Oral Toxicity (c) | IV | 0.6158 | 61.58% |
| Estrogen receptor binding | + | 0.8873 | 88.73% |
| Androgen receptor binding | + | 0.7948 | 79.48% |
| Thyroid receptor binding | + | 0.6262 | 62.62% |
| Glucocorticoid receptor binding | + | 0.7223 | 72.23% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.8794 | 87.94% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 98.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.18% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.47% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.19% | 97.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.08% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.01% | 96.77% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.94% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.98% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.65% | 97.25% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 87.34% | 94.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.87% | 90.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.80% | 86.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.39% | 82.67% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 82.88% | 96.86% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
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 | 163046761 |
| LOTUS | LTS0116655 |
| wikiData | Q104195423 |