2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran
| Internal ID | d9b33355-ad06-471a-9649-07b86f9e39fa |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (2S)-4,8-dimethoxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-f][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H18O4/c1-8(2)11-6-10-13(17-4)12-9(3)7-19-15(12)16(18-5)14(10)20-11/h7,11H,1,6H2,2-5H3/t11-/m0/s1 |
| InChI Key | ICPVLSLEEGBAQF-NSHDSACASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C16H18O4 |
| Molecular Weight | 274.31 g/mol |
| Exact Mass | 274.12050905 g/mol |
| Topological Polar Surface Area (TPSA) | 40.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| CHEMBL1801770 |
| Q27135956 |
| 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran |
![2D Structure of 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran](https://plantaedb.com/storage/docs/compounds/2023/11/2s-isopropenyl-48-dimethoxy-5-methyl-23-dihydrobenzo-12-b54-bdifuran.jpg "2D Structure of 2S-Isopropenyl-4,8-dimethoxy-5-methyl-2,3-dihydrobenzo-[1,2-b:5,4-b']difuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.7787 | 77.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4908 | 49.08% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9382 | 93.82% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7380 | 73.80% |
| P-glycoprotein inhibitior | - | 0.7728 | 77.28% |
| P-glycoprotein substrate | - | 0.8603 | 86.03% |
| CYP3A4 substrate | + | 0.5356 | 53.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.4281 | 42.81% |
| CYP3A4 inhibition | + | 0.5369 | 53.69% |
| CYP2C9 inhibition | - | 0.8615 | 86.15% |
| CYP2C19 inhibition | + | 0.6149 | 61.49% |
| CYP2D6 inhibition | - | 0.8774 | 87.74% |
| CYP1A2 inhibition | + | 0.7838 | 78.38% |
| CYP2C8 inhibition | - | 0.5782 | 57.82% |
| CYP inhibitory promiscuity | + | 0.7352 | 73.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9126 | 91.26% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | + | 0.6770 | 67.70% |
| Skin irritation | - | 0.7441 | 74.41% |
| Skin corrosion | - | 0.9599 | 95.99% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7845 | 78.45% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5159 | 51.59% |
| skin sensitisation | - | 0.6119 | 61.19% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8046 | 80.46% |
| Acute Oral Toxicity (c) | II | 0.5190 | 51.90% |
| Estrogen receptor binding | - | 0.6664 | 66.64% |
| Androgen receptor binding | + | 0.5299 | 52.99% |
| Thyroid receptor binding | + | 0.6770 | 67.70% |
| Glucocorticoid receptor binding | - | 0.5577 | 55.77% |
| Aromatase binding | - | 0.5624 | 56.24% |
| PPAR gamma | + | 0.6523 | 65.23% |
| Honey bee toxicity | - | 0.7495 | 74.95% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9656 | 96.56% |
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 | 95.10% | 91.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 88.50% | 93.65% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.02% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.21% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.34% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53355792 |
| LOTUS | LTS0012192 |
| wikiData | Q27135956 |