[(3aS,4S,5R,6E,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
| Internal ID | b1040ca5-2101-4456-98dc-35fd790f057c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [(3aS,4S,5R,6E,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H24O6/c1-5-12(3)19(23)26-18-16-13(4)20(24)25-15(16)9-11(2)7-6-8-14(10-21)17(18)22/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 | NNSJJWBUAVGBQP-LJRDDQIGSA-N |
| Popularity | 3 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 | 2.30 |
| Atomic LogP (AlogP) | 2.19 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| BDBM50466112 |
![2D Structure of [(3aS,4S,5R,6E,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/68315610-85d9-11ee-a120-ed44e4ee3e53.jpg "2D Structure of [(3aS,4S,5R,6E,10E,11aR)-6-formyl-5-hydroxy-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9658 | 96.58% |
| Caco-2 | + | 0.5440 | 54.40% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5767 | 57.67% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8578 | 85.78% |
| OATP1B3 inhibitior | + | 0.8887 | 88.87% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5769 | 57.69% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.7316 | 73.16% |
| CYP3A4 substrate | + | 0.6193 | 61.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8750 | 87.50% |
| CYP3A4 inhibition | - | 0.7859 | 78.59% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.7802 | 78.02% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | + | 0.6742 | 67.42% |
| CYP2C8 inhibition | - | 0.7325 | 73.25% |
| CYP inhibitory promiscuity | - | 0.8795 | 87.95% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5336 | 53.36% |
| Eye corrosion | - | 0.9446 | 94.46% |
| Eye irritation | - | 0.9173 | 91.73% |
| Skin irritation | - | 0.5646 | 56.46% |
| Skin corrosion | - | 0.9028 | 90.28% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5504 | 55.04% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6168 | 61.68% |
| skin sensitisation | - | 0.7493 | 74.93% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.7330 | 73.30% |
| Acute Oral Toxicity (c) | III | 0.3523 | 35.23% |
| Estrogen receptor binding | + | 0.5807 | 58.07% |
| Androgen receptor binding | - | 0.5598 | 55.98% |
| Thyroid receptor binding | - | 0.5122 | 51.22% |
| Glucocorticoid receptor binding | + | 0.6889 | 68.89% |
| Aromatase binding | - | 0.5979 | 59.79% |
| PPAR gamma | + | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9758 | 97.58% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.42% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.84% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.09% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.90% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.49% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.91% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.76% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.35% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.65% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.00% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.15% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.67% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.00% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 100984358 |
| LOTUS | LTS0143628 |
| wikiData | Q103795605 |