[(4R,4aS,7R,7aS)-4a,7,7a-trimethyl-5-oxo-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-yl]methyl acetate
| Internal ID | a2f86d8e-1389-4c9c-95df-53acff265f46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(4R,4aS,7R,7aS)-4a,7,7a-trimethyl-5-oxo-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-yl]methyl acetate |
| SMILES (Canonical) | CC1CC(=O)C2(C1(CC3=C(C2COC(=O)C)C=CO3)C)C |
| SMILES (Isomeric) | C[C@@H]1CC(=O)[C@@]2([C@]1(CC3=C([C@H]2COC(=O)C)C=CO3)C)C |
| InChI | InChI=1S/C17H22O4/c1-10-7-15(19)17(4)13(9-21-11(2)18)12-5-6-20-14(12)8-16(10,17)3/h5-6,10,13H,7-9H2,1-4H3/t10-,13-,16+,17-/m1/s1 |
| InChI Key | DOMGVDYAVDRTHV-ZLDMJSGGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H22O4 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 56.50 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(4R,4aS,7R,7aS)-4a,7,7a-trimethyl-5-oxo-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/12d6e060-8609-11ee-8c23-7dd0931b61ab.jpg "2D Structure of [(4R,4aS,7R,7aS)-4a,7,7a-trimethyl-5-oxo-4,6,7,8-tetrahydrocyclopenta[f][1]benzofuran-4-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6650 | 66.50% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7519 | 75.19% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.8976 | 89.76% |
| OATP1B3 inhibitior | + | 0.9518 | 95.18% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5149 | 51.49% |
| P-glycoprotein inhibitior | - | 0.8281 | 82.81% |
| P-glycoprotein substrate | - | 0.8134 | 81.34% |
| CYP3A4 substrate | + | 0.6038 | 60.38% |
| CYP2C9 substrate | - | 0.5839 | 58.39% |
| CYP2D6 substrate | - | 0.8149 | 81.49% |
| CYP3A4 inhibition | - | 0.7234 | 72.34% |
| CYP2C9 inhibition | - | 0.6907 | 69.07% |
| CYP2C19 inhibition | - | 0.6909 | 69.09% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.7023 | 70.23% |
| CYP2C8 inhibition | - | 0.6155 | 61.55% |
| CYP inhibitory promiscuity | - | 0.7602 | 76.02% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6379 | 63.79% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8783 | 87.83% |
| Skin irritation | - | 0.8132 | 81.32% |
| Skin corrosion | - | 0.9620 | 96.20% |
| Ames mutagenesis | - | 0.7144 | 71.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7089 | 70.89% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5131 | 51.31% |
| skin sensitisation | - | 0.7707 | 77.07% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6451 | 64.51% |
| Acute Oral Toxicity (c) | III | 0.5696 | 56.96% |
| Estrogen receptor binding | - | 0.5372 | 53.72% |
| Androgen receptor binding | + | 0.6080 | 60.80% |
| Thyroid receptor binding | - | 0.6181 | 61.81% |
| Glucocorticoid receptor binding | - | 0.5438 | 54.38% |
| Aromatase binding | - | 0.6541 | 65.41% |
| PPAR gamma | - | 0.4853 | 48.53% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.17% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.35% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.85% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.18% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.02% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.56% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.51% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.40% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.39% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.72% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.05% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.36% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.15% | 97.79% |
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 | 15378370 |
| LOTUS | LTS0022877 |
| wikiData | Q104986054 |