[(3aR,4S,5S,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
| Internal ID | 23b88d89-cd3b-4a91-89ac-f6e2cb5590b7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aR,4S,5S,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-5-12(3)19(23)26-18-14(10-21)8-6-7-11(2)9-15-16(17(18)22)13(4)20(24)25-15/h5,8-10,15-18,22H,4,6-7H2,1-3H3/b11-9+,12-5-,14-8-/t15-,16+,17+,18+/m1/s1 |
| InChI Key | FRULJTQVEBVPHI-YWKJILHPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H24O6 |
| Molecular Weight | 360.40 g/mol |
| Exact Mass | 360.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(3aR,4S,5S,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/75806ef0-8593-11ee-8ae4-217e36b55a6b.jpg "2D Structure of [(3aR,4S,5S,6E,10E,11aR)-6-formyl-4-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9805 | 98.05% |
| Caco-2 | + | 0.6616 | 66.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5565 | 55.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.8814 | 88.14% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6973 | 69.73% |
| P-glycoprotein inhibitior | - | 0.4934 | 49.34% |
| P-glycoprotein substrate | - | 0.7122 | 71.22% |
| CYP3A4 substrate | + | 0.6397 | 63.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.7714 | 77.14% |
| CYP2C9 inhibition | - | 0.8861 | 88.61% |
| CYP2C19 inhibition | - | 0.8302 | 83.02% |
| CYP2D6 inhibition | - | 0.9221 | 92.21% |
| CYP1A2 inhibition | + | 0.6401 | 64.01% |
| CYP2C8 inhibition | - | 0.6713 | 67.13% |
| CYP inhibitory promiscuity | - | 0.9214 | 92.14% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5294 | 52.94% |
| Eye corrosion | - | 0.9375 | 93.75% |
| Eye irritation | - | 0.9210 | 92.10% |
| Skin irritation | - | 0.5593 | 55.93% |
| Skin corrosion | - | 0.9052 | 90.52% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5997 | 59.97% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6043 | 60.43% |
| skin sensitisation | - | 0.7231 | 72.31% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7245 | 72.45% |
| Acute Oral Toxicity (c) | III | 0.3788 | 37.88% |
| Estrogen receptor binding | - | 0.4809 | 48.09% |
| Androgen receptor binding | - | 0.5803 | 58.03% |
| Thyroid receptor binding | - | 0.6313 | 63.13% |
| Glucocorticoid receptor binding | + | 0.6081 | 60.81% |
| Aromatase binding | - | 0.6513 | 65.13% |
| PPAR gamma | + | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.6918 | 69.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 | 96.98% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.92% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.82% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.14% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.72% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.54% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.39% | 83.82% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.78% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.51% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.21% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.91% | 95.89% |
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 | 15484514 |
| LOTUS | LTS0200890 |
| wikiData | Q105000447 |