(6,10-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate
| Internal ID | 3a35b011-d5aa-42b3-8fb7-3932a66d1943 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32O6/c1-7-17(5)23(26)29-14-19(8-2)25(28)31-21-13-16(4)11-9-10-15(3)12-20-22(21)18(6)24(27)30-20/h7-8,11-12,20-22H,6,9-10,13-14H2,1-5H3 |
| InChI Key | ACMMUAGBTIFJCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O6 |
| Molecular Weight | 428.50 g/mol |
| Exact Mass | 428.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6,10-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/246c76b0-85e7-11ee-bd3a-f3fcd3620343.jpg "2D Structure of (6,10-Dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-(2-methylbut-2-enoyloxymethyl)but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5656 | 56.56% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6832 | 68.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8932 | 89.32% |
| OATP1B3 inhibitior | + | 0.8978 | 89.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9274 | 92.74% |
| P-glycoprotein inhibitior | + | 0.8840 | 88.40% |
| P-glycoprotein substrate | - | 0.6897 | 68.97% |
| CYP3A4 substrate | + | 0.6387 | 63.87% |
| CYP2C9 substrate | - | 0.6159 | 61.59% |
| CYP2D6 substrate | - | 0.8873 | 88.73% |
| CYP3A4 inhibition | - | 0.6029 | 60.29% |
| CYP2C9 inhibition | - | 0.8100 | 81.00% |
| CYP2C19 inhibition | - | 0.7454 | 74.54% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | + | 0.6652 | 66.52% |
| CYP2C8 inhibition | - | 0.5840 | 58.40% |
| CYP inhibitory promiscuity | - | 0.8402 | 84.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6719 | 67.19% |
| Eye corrosion | - | 0.9622 | 96.22% |
| Eye irritation | - | 0.9030 | 90.30% |
| Skin irritation | - | 0.5219 | 52.19% |
| Skin corrosion | - | 0.9473 | 94.73% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8024 | 80.24% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | - | 0.8412 | 84.12% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.7607 | 76.07% |
| Acute Oral Toxicity (c) | III | 0.6096 | 60.96% |
| Estrogen receptor binding | + | 0.5626 | 56.26% |
| Androgen receptor binding | + | 0.5578 | 55.78% |
| Thyroid receptor binding | + | 0.5887 | 58.87% |
| Glucocorticoid receptor binding | + | 0.7816 | 78.16% |
| Aromatase binding | + | 0.5250 | 52.50% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.6667 | 66.67% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 | 97.77% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.77% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.67% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.56% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.02% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.56% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.19% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.81% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.00% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.66% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.82% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.00% | 97.50% |
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 | 162955601 |
| LOTUS | LTS0188096 |
| wikiData | Q104909187 |