9-Acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | 0292b22c-add9-44d3-be55-6ad1bada3f03 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 9-acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h7-12,18-19H,6H2,1-5H3 |
| InChI Key | BFKHRJFETIBYAU-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C23H25ClO5 |
| Molecular Weight | 416.90 g/mol |
| Exact Mass | 416.1390516 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.55 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-Acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a68506b0-82db-11ee-b4f4-9d42bcbba966.jpg "2D Structure of 9-Acetyl-5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9940 | 99.40% |
| Caco-2 | + | 0.6091 | 60.91% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5294 | 52.94% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.7999 | 79.99% |
| OATP1B3 inhibitior | + | 0.9107 | 91.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9529 | 95.29% |
| P-glycoprotein inhibitior | + | 0.6489 | 64.89% |
| P-glycoprotein substrate | - | 0.6533 | 65.33% |
| CYP3A4 substrate | + | 0.6681 | 66.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8922 | 89.22% |
| CYP3A4 inhibition | - | 0.6565 | 65.65% |
| CYP2C9 inhibition | - | 0.6824 | 68.24% |
| CYP2C19 inhibition | - | 0.7029 | 70.29% |
| CYP2D6 inhibition | - | 0.9107 | 91.07% |
| CYP1A2 inhibition | - | 0.7407 | 74.07% |
| CYP2C8 inhibition | + | 0.5917 | 59.17% |
| CYP inhibitory promiscuity | + | 0.5486 | 54.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.6431 | 64.31% |
| Eye corrosion | - | 0.9786 | 97.86% |
| Eye irritation | - | 0.9673 | 96.73% |
| Skin irritation | - | 0.5932 | 59.32% |
| Skin corrosion | - | 0.8650 | 86.50% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8733 | 87.33% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5458 | 54.58% |
| skin sensitisation | - | 0.7241 | 72.41% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7438 | 74.38% |
| Acute Oral Toxicity (c) | III | 0.5558 | 55.58% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.7289 | 72.89% |
| Thyroid receptor binding | + | 0.6872 | 68.72% |
| Glucocorticoid receptor binding | + | 0.6965 | 69.65% |
| Aromatase binding | - | 0.5375 | 53.75% |
| PPAR gamma | + | 0.6718 | 67.18% |
| Honey bee toxicity | - | 0.8398 | 83.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6452 | 64.52% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.17% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.11% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.76% | 97.25% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.37% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.15% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.39% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.70% | 85.30% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.29% | 94.80% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.79% | 98.59% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 84.78% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.38% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.89% | 94.75% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.74% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.59% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73233053 |
| LOTUS | LTS0134445 |
| wikiData | Q103816708 |