5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
| Internal ID | 02ff8cb0-2089-4365-b304-b8941ad5a7e5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5-chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H27ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,27H,6,10H2,1-5H3 |
| InChI Key | XFZRKXHYEWJKIR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H27ClO6 |
| Molecular Weight | 458.90 g/mol |
| Exact Mass | 458.1496163 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/eff55380-8183-11ee-8803-9f02778d8d0c.jpg "2D Structure of 5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.5756 | 57.56% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7779 | 77.79% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9530 | 95.30% |
| P-glycoprotein inhibitior | + | 0.6870 | 68.70% |
| P-glycoprotein substrate | + | 0.5118 | 51.18% |
| CYP3A4 substrate | + | 0.6842 | 68.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8947 | 89.47% |
| CYP3A4 inhibition | - | 0.5927 | 59.27% |
| CYP2C9 inhibition | - | 0.8055 | 80.55% |
| CYP2C19 inhibition | - | 0.8454 | 84.54% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.8877 | 88.77% |
| CYP2C8 inhibition | + | 0.6725 | 67.25% |
| CYP inhibitory promiscuity | - | 0.8275 | 82.75% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8719 | 87.19% |
| Carcinogenicity (trinary) | Danger | 0.6935 | 69.35% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.5186 | 51.86% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7516 | 75.16% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | - | 0.7667 | 76.67% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8595 | 85.95% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.8231 | 82.31% |
| Androgen receptor binding | + | 0.7889 | 78.89% |
| Thyroid receptor binding | + | 0.6056 | 60.56% |
| Glucocorticoid receptor binding | + | 0.8701 | 87.01% |
| Aromatase binding | + | 0.6817 | 68.17% |
| PPAR gamma | + | 0.7762 | 77.62% |
| Honey bee toxicity | - | 0.8097 | 80.97% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9691 | 96.91% |
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 | 97.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.12% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.06% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.72% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.73% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.29% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.20% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.75% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.79% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.14% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85089326 |
| LOTUS | LTS0052200 |
| wikiData | Q104200950 |