4-(1,3-Benzodioxol-5-ylmethyl)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
| Internal ID | b1c60d7d-0f71-42fa-b1b8-86c335ed1318 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 9,9-epoxylignans > Dibenzylbutyrolactone lignans |
| IUPAC Name | 4-(1,3-benzodioxol-5-ylmethyl)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one |
| SMILES (Canonical) | COC1C(C(C(=O)O1)CC2=CC(=C(C(=C2)OC)OC)OC)CC3=CC4=C(C=C3)OCO4 |
| SMILES (Isomeric) | COC1C(C(C(=O)O1)CC2=CC(=C(C(=C2)OC)OC)OC)CC3=CC4=C(C=C3)OCO4 |
| InChI | InChI=1S/C23H26O8/c1-25-19-10-14(11-20(26-2)21(19)27-3)8-15-16(23(28-4)31-22(15)24)7-13-5-6-17-18(9-13)30-12-29-17/h5-6,9-11,15-16,23H,7-8,12H2,1-4H3 |
| InChI Key | VNANGTQGDNXBKZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H26O8 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 81.70 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 2.99 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 4-(1,3-Benzodioxol-5-ylmethyl)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4-13-benzodioxol-5-ylmethyl-5-methoxy-3-345-trimethoxyphenylmethyloxolan-2-one.jpg "2D Structure of 4-(1,3-Benzodioxol-5-ylmethyl)-5-methoxy-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.7084 | 70.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7287 | 72.87% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9707 | 97.07% |
| P-glycoprotein inhibitior | + | 0.8607 | 86.07% |
| P-glycoprotein substrate | - | 0.7884 | 78.84% |
| CYP3A4 substrate | + | 0.5948 | 59.48% |
| CYP2C9 substrate | - | 0.6126 | 61.26% |
| CYP2D6 substrate | - | 0.8013 | 80.13% |
| CYP3A4 inhibition | + | 0.9373 | 93.73% |
| CYP2C9 inhibition | + | 0.8784 | 87.84% |
| CYP2C19 inhibition | + | 0.9352 | 93.52% |
| CYP2D6 inhibition | - | 0.5540 | 55.40% |
| CYP1A2 inhibition | + | 0.6772 | 67.72% |
| CYP2C8 inhibition | - | 0.6177 | 61.77% |
| CYP inhibitory promiscuity | + | 0.9427 | 94.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4494 | 44.94% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9127 | 91.27% |
| Skin irritation | - | 0.8202 | 82.02% |
| Skin corrosion | - | 0.9738 | 97.38% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8293 | 82.93% |
| Micronuclear | + | 0.6059 | 60.59% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6790 | 67.90% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6157 | 61.57% |
| Acute Oral Toxicity (c) | III | 0.4916 | 49.16% |
| Estrogen receptor binding | + | 0.9146 | 91.46% |
| Androgen receptor binding | + | 0.5869 | 58.69% |
| Thyroid receptor binding | + | 0.6693 | 66.93% |
| Glucocorticoid receptor binding | + | 0.8194 | 81.94% |
| Aromatase binding | - | 0.5574 | 55.74% |
| PPAR gamma | + | 0.7361 | 73.61% |
| Honey bee toxicity | - | 0.7167 | 71.67% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 | 98.29% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.75% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 97.58% | 94.80% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.41% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.72% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 95.37% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.68% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.49% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.38% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.29% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.75% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.18% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.11% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.04% | 93.99% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.85% | 83.82% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.20% | 97.14% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 83.12% | 82.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.65% | 98.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.52% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.12% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75069648 |
| LOTUS | LTS0185256 |
| wikiData | Q105289466 |