7-Hex-4-enoyl-3-hydroxy-8-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione
| Internal ID | 9cef02d5-654d-43db-8e4a-dc4e3dafcae8 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 7-hex-4-enoyl-3-hydroxy-8-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione |
| SMILES (Canonical) | CC=CCCC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C |
| SMILES (Isomeric) | CC=CCCC(=O)C1C(C2C(=C(C=CC=CC)O)C(=O)C1(C(=O)C2(C)O)C)C3(C(=C(C(=O)O3)C)O)C |
| InChI | InChI=1S/C28H34O8/c1-7-9-11-13-16(29)18-20-21(28(6)22(31)15(3)24(33)36-28)19(17(30)14-12-10-8-2)26(4,23(18)32)25(34)27(20,5)35/h7-11,13,19-21,29,31,35H,12,14H2,1-6H3 |
| InChI Key | KCPUSSJDCHTZSH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H34O8 |
| Molecular Weight | 498.60 g/mol |
| Exact Mass | 498.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-Hex-4-enoyl-3-hydroxy-8-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/a0518ba0-8678-11ee-985d-c74a2c856abc.jpg "2D Structure of 7-Hex-4-enoyl-3-hydroxy-8-(3-hydroxy-2,4-dimethyl-5-oxofuran-2-yl)-5-(1-hydroxyhexa-2,4-dienylidene)-1,3-dimethylbicyclo[2.2.2]octane-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9712 | 97.12% |
| Caco-2 | - | 0.6869 | 68.69% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7591 | 75.91% |
| OATP2B1 inhibitior | - | 0.7035 | 70.35% |
| OATP1B1 inhibitior | + | 0.7911 | 79.11% |
| OATP1B3 inhibitior | + | 0.8857 | 88.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8954 | 89.54% |
| P-glycoprotein inhibitior | + | 0.7500 | 75.00% |
| P-glycoprotein substrate | - | 0.5995 | 59.95% |
| CYP3A4 substrate | + | 0.6542 | 65.42% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8965 | 89.65% |
| CYP3A4 inhibition | - | 0.8157 | 81.57% |
| CYP2C9 inhibition | - | 0.8681 | 86.81% |
| CYP2C19 inhibition | - | 0.9080 | 90.80% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.8504 | 85.04% |
| CYP2C8 inhibition | + | 0.5099 | 50.99% |
| CYP inhibitory promiscuity | - | 0.8371 | 83.71% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Danger | 0.4094 | 40.94% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9099 | 90.99% |
| Skin irritation | + | 0.5183 | 51.83% |
| Skin corrosion | - | 0.8269 | 82.69% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6603 | 66.03% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.5043 | 50.43% |
| skin sensitisation | - | 0.7903 | 79.03% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.4766 | 47.66% |
| Acute Oral Toxicity (c) | III | 0.5197 | 51.97% |
| Estrogen receptor binding | + | 0.6706 | 67.06% |
| Androgen receptor binding | + | 0.6764 | 67.64% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.7599 | 75.99% |
| Aromatase binding | + | 0.5736 | 57.36% |
| PPAR gamma | + | 0.6394 | 63.94% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9386 | 93.86% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.43% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.34% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.52% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.39% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.82% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.50% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.90% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.36% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
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 | 76178390 |
| LOTUS | LTS0007054 |
| wikiData | Q104170153 |