(5-Acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate
| Internal ID | ea8956ea-3a02-4da3-afbf-87f3f75da850 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | (5-acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O9/c1-7-10(2)20(26)31-18-17-12(4)21(27)30-15(17)8-11(3)14(24)9-16(25)22(6,28)19(18)29-13(5)23/h7,11,14-15,17-19,24,28H,4,8-9H2,1-3,5-6H3 |
| InChI Key | IBWAIEKYWSHIKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O9 |
| Molecular Weight | 438.50 g/mol |
| Exact Mass | 438.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 136.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.00 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5-Acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/665be140-85d9-11ee-ae6c-735edad06987.jpg "2D Structure of (5-Acetyloxy-6,9-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,10,11,11a-octahydrocyclodeca[b]furan-4-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | - | 0.5205 | 52.05% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5849 | 58.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9193 | 91.93% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6081 | 60.81% |
| P-glycoprotein inhibitior | + | 0.6318 | 63.18% |
| P-glycoprotein substrate | - | 0.6257 | 62.57% |
| CYP3A4 substrate | + | 0.6459 | 64.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9068 | 90.68% |
| CYP3A4 inhibition | - | 0.7029 | 70.29% |
| CYP2C9 inhibition | - | 0.8782 | 87.82% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.7628 | 76.28% |
| CYP2C8 inhibition | - | 0.6990 | 69.90% |
| CYP inhibitory promiscuity | - | 0.9570 | 95.70% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5062 | 50.62% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.5597 | 55.97% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.5978 | 59.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7837 | 78.37% |
| skin sensitisation | - | 0.7403 | 74.03% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.8248 | 82.48% |
| Acute Oral Toxicity (c) | III | 0.3332 | 33.32% |
| Estrogen receptor binding | + | 0.7875 | 78.75% |
| Androgen receptor binding | + | 0.5884 | 58.84% |
| Thyroid receptor binding | - | 0.5248 | 52.48% |
| Glucocorticoid receptor binding | + | 0.7365 | 73.65% |
| Aromatase binding | + | 0.5473 | 54.73% |
| PPAR gamma | + | 0.6558 | 65.58% |
| Honey bee toxicity | - | 0.5934 | 59.34% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 | 98.03% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 93.63% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.96% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.54% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.68% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.58% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.98% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.97% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.57% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.19% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.24% | 89.34% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.15% | 98.03% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 82.12% | 89.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.97% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.79% | 94.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.14% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.87% | 93.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.68% | 83.00% |
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 | 162994374 |
| LOTUS | LTS0171023 |
| wikiData | Q105110792 |