(6-Hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
| Internal ID | 7e790c1d-10b4-449d-920e-61cc78e32e30 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate |
| SMILES (Canonical) | CC1CC2C(C(CC(C(=O)C=C1)(C)O)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| SMILES (Isomeric) | CC1CC2C(C(CC(C(=O)C=C1)(C)O)OC(=O)C(=C)C)C(=C)C(=O)O2 |
| InChI | InChI=1S/C19H24O6/c1-10(2)17(21)25-14-9-19(5,23)15(20)7-6-11(3)8-13-16(14)12(4)18(22)24-13/h6-7,11,13-14,16,23H,1,4,8-9H2,2-3,5H3 |
| InChI Key | RWWQWKJSBZYQNT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.88 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6-Hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d5f48e80-85e1-11ee-8011-cbf0acb6101b.jpg "2D Structure of (6-Hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,10,11,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9828 | 98.28% |
| Caco-2 | + | 0.5543 | 55.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5717 | 57.17% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8902 | 89.02% |
| OATP1B3 inhibitior | + | 0.8862 | 88.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7176 | 71.76% |
| P-glycoprotein inhibitior | - | 0.6505 | 65.05% |
| P-glycoprotein substrate | - | 0.6496 | 64.96% |
| CYP3A4 substrate | + | 0.6491 | 64.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9134 | 91.34% |
| CYP3A4 inhibition | - | 0.7831 | 78.31% |
| CYP2C9 inhibition | - | 0.9288 | 92.88% |
| CYP2C19 inhibition | - | 0.8893 | 88.93% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.8258 | 82.58% |
| CYP2C8 inhibition | - | 0.6139 | 61.39% |
| CYP inhibitory promiscuity | - | 0.9623 | 96.23% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.4809 | 48.09% |
| Eye corrosion | - | 0.9655 | 96.55% |
| Eye irritation | - | 0.7884 | 78.84% |
| Skin irritation | - | 0.5918 | 59.18% |
| Skin corrosion | - | 0.9208 | 92.08% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6581 | 65.81% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.6483 | 64.83% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7306 | 73.06% |
| Acute Oral Toxicity (c) | III | 0.3723 | 37.23% |
| Estrogen receptor binding | + | 0.7041 | 70.41% |
| Androgen receptor binding | - | 0.5159 | 51.59% |
| Thyroid receptor binding | + | 0.6933 | 69.33% |
| Glucocorticoid receptor binding | + | 0.6569 | 65.69% |
| Aromatase binding | - | 0.5300 | 53.00% |
| PPAR gamma | + | 0.6278 | 62.78% |
| Honey bee toxicity | - | 0.6989 | 69.89% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9484 | 94.84% |
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 | 98.72% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.82% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.20% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.19% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.67% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.60% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.40% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.05% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.97% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.28% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.41% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.23% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
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 | 162921339 |
| LOTUS | LTS0142673 |
| wikiData | Q105246813 |