3-[3,7-Dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
| Internal ID | 5844dc39-4733-48b4-af21-28979da11b90 |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | 3-[3,7-dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H30O11/c1-32-17-11-14(6-7-16(17)35-26-22(31)21(30)20(29)19(12-28)36-26)23-25(34-3)15-9-13(5-4-8-27)10-18(33-2)24(15)37-23/h4-11,19-23,25-26,28-31H,12H2,1-3H3 |
| InChI Key | DWUIDNXIJFWVRX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H30O11 |
| Molecular Weight | 518.50 g/mol |
| Exact Mass | 518.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 153.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.92 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 3-[3,7-Dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/21032460-851b-11ee-96ba-715ddb003982.jpg "2D Structure of 3-[3,7-Dimethoxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7380 | 73.80% |
| Caco-2 | - | 0.7529 | 75.29% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6507 | 65.07% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8098 | 80.98% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9046 | 90.46% |
| P-glycoprotein inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein substrate | - | 0.6811 | 68.11% |
| CYP3A4 substrate | + | 0.6429 | 64.29% |
| CYP2C9 substrate | - | 0.8009 | 80.09% |
| CYP2D6 substrate | - | 0.8377 | 83.77% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.8408 | 84.08% |
| CYP2C19 inhibition | - | 0.8317 | 83.17% |
| CYP2D6 inhibition | - | 0.9043 | 90.43% |
| CYP1A2 inhibition | - | 0.8981 | 89.81% |
| CYP2C8 inhibition | + | 0.6804 | 68.04% |
| CYP inhibitory promiscuity | + | 0.5922 | 59.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.8218 | 82.18% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7674 | 76.74% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8761 | 87.61% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7955 | 79.55% |
| Acute Oral Toxicity (c) | III | 0.6184 | 61.84% |
| Estrogen receptor binding | + | 0.7917 | 79.17% |
| Androgen receptor binding | + | 0.5514 | 55.14% |
| Thyroid receptor binding | + | 0.6071 | 60.71% |
| Glucocorticoid receptor binding | + | 0.6350 | 63.50% |
| Aromatase binding | - | 0.5930 | 59.30% |
| PPAR gamma | + | 0.5970 | 59.70% |
| Honey bee toxicity | - | 0.7455 | 74.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9133 | 91.33% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.25% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.59% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.79% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.55% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.34% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.89% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.51% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.14% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.46% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.93% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.75% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162846219 |
| LOTUS | LTS0120691 |
| wikiData | Q104990757 |