4-[[4-(1,3-Benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole
| Internal ID | dc500e3b-4495-41e1-892a-aa575c74f44c |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans |
| IUPAC Name | 4-[[4-(1,3-benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole |
| SMILES (Canonical) | C1C(C(CO1)CC2=C3C(=CC=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| SMILES (Isomeric) | C1C(C(CO1)CC2=C3C(=CC=C2)OCO3)CC4=CC5=C(C=C4)OCO5 |
| InChI | InChI=1S/C20H20O5/c1-2-14(20-18(3-1)23-12-25-20)8-16-10-21-9-15(16)6-13-4-5-17-19(7-13)24-11-22-17/h1-5,7,15-16H,6,8-12H2 |
| InChI Key | DSPLEEHZTSBIPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20O5 |
| Molecular Weight | 340.40 g/mol |
| Exact Mass | 340.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[[4-(1,3-Benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-13-benzodioxol-5-ylmethyloxolan-3-ylmethyl-13-benzodioxole.jpg "2D Structure of 4-[[4-(1,3-Benzodioxol-5-ylmethyl)oxolan-3-yl]methyl]-1,3-benzodioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.8039 | 80.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7026 | 70.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9306 | 93.06% |
| OATP1B3 inhibitior | + | 0.9497 | 94.97% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8654 | 86.54% |
| P-glycoprotein inhibitior | + | 0.7313 | 73.13% |
| P-glycoprotein substrate | - | 0.8097 | 80.97% |
| CYP3A4 substrate | - | 0.5557 | 55.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3859 | 38.59% |
| CYP3A4 inhibition | + | 0.8618 | 86.18% |
| CYP2C9 inhibition | + | 0.7402 | 74.02% |
| CYP2C19 inhibition | + | 0.8850 | 88.50% |
| CYP2D6 inhibition | + | 0.8108 | 81.08% |
| CYP1A2 inhibition | + | 0.8775 | 87.75% |
| CYP2C8 inhibition | - | 0.7685 | 76.85% |
| CYP inhibitory promiscuity | + | 0.8905 | 89.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Warning | 0.4235 | 42.35% |
| Eye corrosion | - | 0.9784 | 97.84% |
| Eye irritation | - | 0.6146 | 61.46% |
| Skin irritation | - | 0.6114 | 61.14% |
| Skin corrosion | - | 0.8940 | 89.40% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8664 | 86.64% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5175 | 51.75% |
| skin sensitisation | - | 0.6006 | 60.06% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6419 | 64.19% |
| Acute Oral Toxicity (c) | III | 0.5478 | 54.78% |
| Estrogen receptor binding | + | 0.8927 | 89.27% |
| Androgen receptor binding | + | 0.7168 | 71.68% |
| Thyroid receptor binding | + | 0.5757 | 57.57% |
| Glucocorticoid receptor binding | - | 0.4820 | 48.20% |
| Aromatase binding | + | 0.5908 | 59.08% |
| PPAR gamma | + | 0.7371 | 73.71% |
| Honey bee toxicity | - | 0.7327 | 73.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 |
|---|---|---|---|---|
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.90% | 96.77% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.19% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.49% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.92% | 93.40% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.77% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.68% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.63% | 92.62% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.73% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.65% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.26% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.62% | 96.09% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 82.87% | 96.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.77% | 95.89% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.74% | 96.25% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.51% | 95.50% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 81.90% | 81.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.04% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.13% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163003279 |
| LOTUS | LTS0042077 |
| wikiData | Q104987949 |