5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
| Internal ID | dece7557-d80c-4280-b7e2-21f7346e73de |
| 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-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H29ClO6/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/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3 |
| InChI Key | GZKZGQBQFWIDTD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H29ClO6 |
| Molecular Weight | 460.90 g/mol |
| Exact Mass | 460.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.30 |
| 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-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione](https://plantaedb.com/storage/docs/compounds/2023/11/81643440-84cb-11ee-9cc6-d3969a4e7a6d.jpg "2D Structure of 5-Chloro-3-(3,5-dimethylhepta-1,3-dienyl)-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | - | 0.6189 | 61.89% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5634 | 56.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8064 | 80.64% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9593 | 95.93% |
| P-glycoprotein inhibitior | + | 0.6452 | 64.52% |
| P-glycoprotein substrate | - | 0.5638 | 56.38% |
| CYP3A4 substrate | + | 0.6860 | 68.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8908 | 89.08% |
| 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 | + | 0.6490 | 64.90% |
| 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 | - | 0.9723 | 97.23% |
| Skin irritation | - | 0.5186 | 51.86% |
| Skin corrosion | - | 0.8688 | 86.88% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8079 | 80.79% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5208 | 52.08% |
| skin sensitisation | - | 0.7667 | 76.67% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7633 | 76.33% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.7822 | 78.22% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | + | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | + | 0.8504 | 85.04% |
| Aromatase binding | + | 0.5808 | 58.08% |
| PPAR gamma | + | 0.6529 | 65.29% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6952 | 69.52% |
| 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 | 96.63% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.80% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.71% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.87% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.95% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.72% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.21% | 89.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.16% | 90.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.96% | 86.92% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.20% | 98.59% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.61% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.13% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.10% | 94.75% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.05% | 83.57% |
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 | 85041448 |
| LOTUS | LTS0055521 |
| wikiData | Q105108447 |