(3,8a-Dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl) 3-phenylprop-2-enoate
| Internal ID | 37f7c9fb-3844-43b4-b13d-fbb9989218fc |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3,8a-dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl) 3-phenylprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O4/c1-16-8-7-13-23(3)15-24(20(14-19(16)23)17(2)22(26)28-24)27-21(25)12-11-18-9-5-4-6-10-18/h4-6,9-12,19H,1,7-8,13-15H2,2-3H3 |
| InChI Key | TWEUQEYRGPMNQY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H26O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 4.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3,8a-Dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl) 3-phenylprop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/f95323e0-8773-11ee-b403-9b73eb0c8413.jpg "2D Structure of (3,8a-Dimethyl-5-methylidene-2-oxo-4,4a,6,7,8,9-hexahydrobenzo[f][1]benzofuran-9a-yl) 3-phenylprop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | - | 0.5922 | 59.22% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6704 | 67.04% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8317 | 83.17% |
| OATP1B3 inhibitior | - | 0.3439 | 34.39% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8595 | 85.95% |
| P-glycoprotein inhibitior | + | 0.7614 | 76.14% |
| P-glycoprotein substrate | - | 0.8434 | 84.34% |
| CYP3A4 substrate | + | 0.6492 | 64.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9007 | 90.07% |
| CYP3A4 inhibition | + | 0.6815 | 68.15% |
| CYP2C9 inhibition | - | 0.7940 | 79.40% |
| CYP2C19 inhibition | - | 0.7325 | 73.25% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | + | 0.7090 | 70.90% |
| CYP2C8 inhibition | + | 0.6154 | 61.54% |
| CYP inhibitory promiscuity | - | 0.7092 | 70.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5546 | 55.46% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9138 | 91.38% |
| Skin irritation | - | 0.5364 | 53.64% |
| Skin corrosion | - | 0.8973 | 89.73% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8679 | 86.79% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5270 | 52.70% |
| skin sensitisation | - | 0.7845 | 78.45% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6869 | 68.69% |
| Acute Oral Toxicity (c) | III | 0.4918 | 49.18% |
| Estrogen receptor binding | + | 0.5684 | 56.84% |
| Androgen receptor binding | + | 0.8096 | 80.96% |
| Thyroid receptor binding | + | 0.6677 | 66.77% |
| Glucocorticoid receptor binding | + | 0.6525 | 65.25% |
| Aromatase binding | + | 0.6351 | 63.51% |
| PPAR gamma | + | 0.6234 | 62.34% |
| Honey bee toxicity | - | 0.8662 | 86.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.31% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.86% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.72% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.30% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.27% | 89.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.04% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.35% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.47% | 94.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.21% | 83.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.58% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.26% | 94.73% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.30% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.07% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.06% | 94.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.63% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.68% | 94.45% |
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 | 163046525 |
| LOTUS | LTS0097184 |
| wikiData | Q105265780 |