(7S)-7-[(1E,4E)-7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-7-methyl-5,6-dihydro-4H-1-benzofuran
| Internal ID | 27e70161-2554-4583-808e-121fcf2bdb3d |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (7S)-7-[(1E,4E)-7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-7-methyl-5,6-dihydro-4H-1-benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H26O2/c1-17(6-3-8-18-10-14-22-16-18)7-4-12-21(2)13-5-9-19-11-15-23-20(19)21/h4,6,10-12,14-16H,3,5,7-9,13H2,1-2H3/b12-4+,17-6+/t21-/m1/s1 |
| InChI Key | HWMLEMNRBIOEFM-ODRJAYMZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H26O2 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (7S)-7-[(1E,4E)-7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-7-methyl-5,6-dihydro-4H-1-benzofuran](https://plantaedb.com/storage/docs/compounds/2023/11/7s-7-1e4e-7-furan-3-yl-4-methylhepta-14-dienyl-7-methyl-56-dihydro-4h-1-benzofuran.jpg "2D Structure of (7S)-7-[(1E,4E)-7-(furan-3-yl)-4-methylhepta-1,4-dienyl]-7-methyl-5,6-dihydro-4H-1-benzofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9961 | 99.61% |
| Caco-2 | + | 0.7022 | 70.22% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Plasma membrane | 0.4036 | 40.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7054 | 70.54% |
| OATP1B3 inhibitior | + | 0.9473 | 94.73% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9480 | 94.80% |
| P-glycoprotein inhibitior | - | 0.6062 | 60.62% |
| P-glycoprotein substrate | - | 0.7518 | 75.18% |
| CYP3A4 substrate | + | 0.6322 | 63.22% |
| CYP2C9 substrate | - | 0.8093 | 80.93% |
| CYP2D6 substrate | - | 0.6850 | 68.50% |
| CYP3A4 inhibition | - | 0.7562 | 75.62% |
| CYP2C9 inhibition | - | 0.7245 | 72.45% |
| CYP2C19 inhibition | + | 0.5397 | 53.97% |
| CYP2D6 inhibition | - | 0.8198 | 81.98% |
| CYP1A2 inhibition | + | 0.6945 | 69.45% |
| CYP2C8 inhibition | + | 0.4630 | 46.30% |
| CYP inhibitory promiscuity | + | 0.7464 | 74.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5184 | 51.84% |
| Eye corrosion | - | 0.9751 | 97.51% |
| Eye irritation | - | 0.8118 | 81.18% |
| Skin irritation | - | 0.6701 | 67.01% |
| Skin corrosion | - | 0.9571 | 95.71% |
| Ames mutagenesis | - | 0.5770 | 57.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9067 | 90.67% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5129 | 51.29% |
| skin sensitisation | + | 0.5676 | 56.76% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5299 | 52.99% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7957 | 79.57% |
| Acute Oral Toxicity (c) | III | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.7443 | 74.43% |
| Androgen receptor binding | - | 0.4834 | 48.34% |
| Thyroid receptor binding | + | 0.6701 | 67.01% |
| Glucocorticoid receptor binding | + | 0.6447 | 64.47% |
| Aromatase binding | + | 0.6963 | 69.63% |
| PPAR gamma | + | 0.8032 | 80.32% |
| Honey bee toxicity | - | 0.8597 | 85.97% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.6032 | 60.32% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 97.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.34% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.93% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.10% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.57% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.42% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.57% | 92.62% |
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 | 102317395 |
| LOTUS | LTS0046001 |
| wikiData | Q105034711 |