(R)-2,3-dihydro-2-(1-methylethenyl)-5-((3-methylbut-2-en-1-yl)oxy)benzofuran
| Internal ID | bf926960-c62e-47fb-a141-0a37491206f2 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (2R)-5-(3-methylbut-2-enoxy)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran |
| SMILES (Canonical) | CC(=CCOC1=CC2=C(C=C1)OC(C2)C(=C)C)C |
| SMILES (Isomeric) | CC(=CCOC1=CC2=C(C=C1)O[C@H](C2)C(=C)C)C |
| InChI | InChI=1S/C16H20O2/c1-11(2)7-8-17-14-5-6-15-13(9-14)10-16(18-15)12(3)4/h5-7,9,16H,3,8,10H2,1-2,4H3/t16-/m1/s1 |
| InChI Key | FAJQLHWCSASARQ-MRXNPFEDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H20O2 |
| Molecular Weight | 244.33 g/mol |
| Exact Mass | 244.146329876 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (R)-2,3-dihydro-2-(1-methylethenyl)-5-((3-methylbut-2-en-1-yl)oxy)benzofuran |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7628 | 76.28% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6876 | 68.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9254 | 92.54% |
| OATP1B3 inhibitior | + | 0.9444 | 94.44% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5736 | 57.36% |
| P-glycoprotein inhibitior | - | 0.8675 | 86.75% |
| P-glycoprotein substrate | - | 0.8957 | 89.57% |
| CYP3A4 substrate | + | 0.5067 | 50.67% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | + | 0.5138 | 51.38% |
| CYP3A4 inhibition | - | 0.7525 | 75.25% |
| CYP2C9 inhibition | - | 0.5989 | 59.89% |
| CYP2C19 inhibition | + | 0.7956 | 79.56% |
| CYP2D6 inhibition | - | 0.8085 | 80.85% |
| CYP1A2 inhibition | + | 0.9183 | 91.83% |
| CYP2C8 inhibition | - | 0.8660 | 86.60% |
| CYP inhibitory promiscuity | + | 0.8742 | 87.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8808 | 88.08% |
| Carcinogenicity (trinary) | Non-required | 0.5647 | 56.47% |
| Eye corrosion | - | 0.9537 | 95.37% |
| Eye irritation | + | 0.5877 | 58.77% |
| Skin irritation | - | 0.7157 | 71.57% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7359 | 73.59% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | + | 0.7158 | 71.58% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4775 | 47.75% |
| Acute Oral Toxicity (c) | III | 0.7470 | 74.70% |
| Estrogen receptor binding | - | 0.5800 | 58.00% |
| Androgen receptor binding | - | 0.6559 | 65.59% |
| Thyroid receptor binding | + | 0.6312 | 63.12% |
| Glucocorticoid receptor binding | - | 0.5499 | 54.99% |
| Aromatase binding | + | 0.8011 | 80.11% |
| PPAR gamma | + | 0.5867 | 58.67% |
| Honey bee toxicity | - | 0.7863 | 78.63% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.07% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.97% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 95.12% | 89.76% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.04% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.78% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.52% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.25% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.43% | 97.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 85.08% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.74% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.24% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.95% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.54% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.72% | 96.95% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.40% | 95.71% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.12% | 93.81% |
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 | 132277052 |
| LOTUS | LTS0253026 |
| wikiData | Q104992303 |