(5-acetyloxy-3,5,8a-trimethyl-2-oxo-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate
| Internal ID | 89d9de5c-6ee9-4049-b938-c5f8131e8b00 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (5-acetyloxy-3,5,8a-trimethyl-2-oxo-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-7-12(2)19(24)27-18-8-9-21(5)11-16-15(13(3)20(25)26-16)10-17(21)22(18,6)28-14(4)23/h7,16-18H,8-11H2,1-6H3 |
| InChI Key | YDDHUAUPIDPEQX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5-acetyloxy-3,5,8a-trimethyl-2-oxo-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/85c4b340-7efe-11ee-829b-bfc2a4439ab8.jpg "2D Structure of (5-acetyloxy-3,5,8a-trimethyl-2-oxo-4a,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-6-yl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6808 | 68.08% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7571 | 75.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | + | 0.9111 | 91.11% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8158 | 81.58% |
| P-glycoprotein inhibitior | + | 0.7241 | 72.41% |
| P-glycoprotein substrate | - | 0.7728 | 77.28% |
| CYP3A4 substrate | + | 0.6872 | 68.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.6896 | 68.96% |
| CYP2C9 inhibition | - | 0.8864 | 88.64% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.6376 | 63.76% |
| CYP2C8 inhibition | - | 0.5578 | 55.78% |
| CYP inhibitory promiscuity | - | 0.8367 | 83.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8770 | 87.70% |
| Skin irritation | + | 0.5574 | 55.74% |
| Skin corrosion | - | 0.9122 | 91.22% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7675 | 76.75% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.5179 | 51.79% |
| skin sensitisation | - | 0.8209 | 82.09% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6080 | 60.80% |
| Acute Oral Toxicity (c) | III | 0.4929 | 49.29% |
| Estrogen receptor binding | + | 0.8507 | 85.07% |
| Androgen receptor binding | + | 0.6478 | 64.78% |
| Thyroid receptor binding | + | 0.6350 | 63.50% |
| Glucocorticoid receptor binding | + | 0.6789 | 67.89% |
| Aromatase binding | - | 0.5250 | 52.50% |
| PPAR gamma | + | 0.6954 | 69.54% |
| Honey bee toxicity | - | 0.7148 | 71.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9963 | 99.63% |
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 | 94.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.17% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.88% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.83% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.70% | 97.25% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.07% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.38% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.70% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.98% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.69% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.29% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.80% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.59% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894105 |
| LOTUS | LTS0106059 |
| wikiData | Q105346689 |