(3aR,6R,7Z)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3a,4-dihydro-3H-2-benzofuran-5-one
| Internal ID | 3443c019-541a-4863-a930-d0caf6d487f5 |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | (3aR,6R,7Z)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3a,4-dihydro-3H-2-benzofuran-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H28O2/c1-5-14-15-11-21-10-13(15)9-16(20)17(14)19(4)8-6-7-18(2,3)12-19/h5,11,13,17H,6-10,12H2,1-4H3/b14-5+/t13-,17+,19-/m0/s1 |
| InChI Key | YUROPXDMNXQDNI-USEGHWLOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O2 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.66 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3aR,6R,7Z)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3a,4-dihydro-3H-2-benzofuran-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/3ar6r7z-7-ethylidene-6-1s-133-trimethylcyclohexyl-3a4-dihydro-3h-2-benzofuran-5-one.jpg "2D Structure of (3aR,6R,7Z)-7-ethylidene-6-[(1S)-1,3,3-trimethylcyclohexyl]-3a,4-dihydro-3H-2-benzofuran-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8629 | 86.29% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7481 | 74.81% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8515 | 85.15% |
| OATP1B3 inhibitior | + | 0.9738 | 97.38% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein inhibitior | - | 0.8240 | 82.40% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | + | 0.5713 | 57.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8080 | 80.80% |
| CYP3A4 inhibition | - | 0.8445 | 84.45% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.5264 | 52.64% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | - | 0.7666 | 76.66% |
| CYP2C8 inhibition | - | 0.8112 | 81.12% |
| CYP inhibitory promiscuity | - | 0.6758 | 67.58% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4915 | 49.15% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.8308 | 83.08% |
| Skin irritation | - | 0.6588 | 65.88% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8321 | 83.21% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6432 | 64.32% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.6172 | 61.72% |
| Acute Oral Toxicity (c) | III | 0.6985 | 69.85% |
| Estrogen receptor binding | + | 0.6227 | 62.27% |
| Androgen receptor binding | + | 0.8028 | 80.28% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.5500 | 55.00% |
| Aromatase binding | - | 0.6792 | 67.92% |
| PPAR gamma | - | 0.5516 | 55.16% |
| Honey bee toxicity | - | 0.8143 | 81.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9894 | 98.94% |
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 | 94.50% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.41% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.26% | 97.25% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 91.18% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.25% | 94.45% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 88.55% | 95.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.11% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.04% | 94.75% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.98% | 95.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.85% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.88% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.33% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.15% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.84% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.27% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14759839 |
| LOTUS | LTS0145648 |
| wikiData | Q105364465 |