[(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate
| Internal ID | 8f3f78ff-ee1f-483f-8be3-53ddfabb4a0e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H26O4/c1-10(2)18(21)23-17-16-11(3)9-22-15(16)8-13-14(20)7-6-12(4)19(13,17)5/h9-10,12-13,17H,6-8H2,1-5H3/t12-,13-,17+,19+/m0/s1 |
| InChI Key | ZPHXKYPRCCFEEM-CLKWJJAWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C19H26O4 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.01 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/d3592dc0-8585-11ee-ac6a-7f212b9c2483.jpg "2D Structure of [(4S,4aR,5S,8aR)-3,4a,5-trimethyl-8-oxo-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-4-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9931 | 99.31% |
| Caco-2 | + | 0.8506 | 85.06% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7578 | 75.78% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.7932 | 79.32% |
| P-glycoprotein inhibitior | - | 0.6487 | 64.87% |
| P-glycoprotein substrate | - | 0.7932 | 79.32% |
| CYP3A4 substrate | + | 0.5979 | 59.79% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | - | 0.7372 | 73.72% |
| CYP2C9 inhibition | - | 0.5506 | 55.06% |
| CYP2C19 inhibition | - | 0.5870 | 58.70% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | - | 0.7367 | 73.67% |
| CYP2C8 inhibition | - | 0.7127 | 71.27% |
| CYP inhibitory promiscuity | - | 0.8847 | 88.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6543 | 65.43% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | - | 0.9552 | 95.52% |
| Skin irritation | - | 0.6804 | 68.04% |
| Skin corrosion | - | 0.8893 | 88.93% |
| Ames mutagenesis | - | 0.6255 | 62.55% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3990 | 39.90% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5618 | 56.18% |
| skin sensitisation | - | 0.8670 | 86.70% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8545 | 85.45% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.6476 | 64.76% |
| Androgen receptor binding | + | 0.6583 | 65.83% |
| Thyroid receptor binding | - | 0.5286 | 52.86% |
| Glucocorticoid receptor binding | + | 0.6481 | 64.81% |
| Aromatase binding | + | 0.5318 | 53.18% |
| PPAR gamma | + | 0.6562 | 65.62% |
| Honey bee toxicity | - | 0.7844 | 78.44% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 97.53% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.87% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.00% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 91.60% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.02% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.32% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.20% | 86.33% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.97% | 92.62% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.05% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.47% | 91.19% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.87% | 97.25% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.75% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 81.01% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.52% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.15% | 96.77% |
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 | 15381913 |
| LOTUS | LTS0097732 |
| wikiData | Q105380917 |