(6-Hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) 3-methylbut-2-enoate
| Internal ID | 49b9de4d-ed2c-49a8-a8ce-76c5537bace3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (6-hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) 3-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O5/c1-10(2)6-17(21)24-16-9-20(5)8-15-13(11(3)19(23)25-15)7-14(20)12(4)18(16)22/h6,13-16,18,22H,3-4,7-9H2,1-2,5H3 |
| InChI Key | YTLVRSZUOWKBQO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O5 |
| Molecular Weight | 346.40 g/mol |
| Exact Mass | 346.17802393 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.70 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6-Hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) 3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d4482d30-8745-11ee-bcc4-314301eb8a76.jpg "2D Structure of (6-Hydroxy-8a-methyl-3,5-dimethylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-7-yl) 3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.5722 | 57.22% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7695 | 76.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8638 | 86.38% |
| OATP1B3 inhibitior | - | 0.2321 | 23.21% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7931 | 79.31% |
| P-glycoprotein inhibitior | - | 0.6368 | 63.68% |
| P-glycoprotein substrate | - | 0.7077 | 70.77% |
| CYP3A4 substrate | + | 0.6616 | 66.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9042 | 90.42% |
| CYP3A4 inhibition | + | 0.5756 | 57.56% |
| CYP2C9 inhibition | - | 0.7960 | 79.60% |
| CYP2C19 inhibition | - | 0.7694 | 76.94% |
| CYP2D6 inhibition | - | 0.9210 | 92.10% |
| CYP1A2 inhibition | - | 0.7648 | 76.48% |
| CYP2C8 inhibition | - | 0.6767 | 67.67% |
| CYP inhibitory promiscuity | - | 0.7395 | 73.95% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5423 | 54.23% |
| Eye corrosion | - | 0.9853 | 98.53% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.5992 | 59.92% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6112 | 61.12% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.6672 | 66.72% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6885 | 68.85% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.6468 | 64.68% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | + | 0.8274 | 82.74% |
| Aromatase binding | + | 0.6574 | 65.74% |
| PPAR gamma | + | 0.5254 | 52.54% |
| Honey bee toxicity | - | 0.5700 | 57.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5653 | 56.53% |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.70% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.48% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.12% | 98.03% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.42% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.80% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 87.63% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.19% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.12% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.20% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.92% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.59% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.91% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.38% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.11% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.59% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.57% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.37% | 93.03% |
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 | 14605950 |
| LOTUS | LTS0069701 |
| wikiData | Q105361692 |