(2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol
| Internal ID | f39d7942-ed98-453f-a396-a1212154085d |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | (E)-3-[(2S,3S)-2-(3,4-dimethoxyphenyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-en-1-ol |
| SMILES (Canonical) | CC1C(OC2=C1C=C(C=C2OC)C=CCO)C3=CC(=C(C=C3)OC)OC |
| SMILES (Isomeric) | C[C@@H]1[C@H](OC2=C1C=C(C=C2OC)/C=C/CO)C3=CC(=C(C=C3)OC)OC |
| InChI | InChI=1S/C21H24O5/c1-13-16-10-14(6-5-9-22)11-19(25-4)21(16)26-20(13)15-7-8-17(23-2)18(12-15)24-3/h5-8,10-13,20,22H,9H2,1-4H3/b6-5+/t13-,20-/m0/s1 |
| InChI Key | JRYJEMVPVZEOPW-YRBHPXEJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O5 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 57.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol |
| 114926-96-4 |
![2D Structure of (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol](https://plantaedb.com/storage/docs/compounds/2023/07/2e-3-2s3s-2-34-dimethoxyphenyl-23-dihydro-7-methoxy-3-methyl-5-benzofuranyl-2-propen-1-ol.jpg "2D Structure of (2E)-3-[(2S,3S)-2-(3,4-Dimethoxyphenyl)-2,3-dihydro-7-methoxy-3-methyl-5-benzofuranyl]-2-propen-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.8796 | 87.96% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7319 | 73.19% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.8571 | 85.71% |
| OATP1B3 inhibitior | + | 0.9214 | 92.14% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8837 | 88.37% |
| P-glycoprotein inhibitior | + | 0.7860 | 78.60% |
| P-glycoprotein substrate | - | 0.7994 | 79.94% |
| CYP3A4 substrate | + | 0.5479 | 54.79% |
| CYP2C9 substrate | - | 0.6009 | 60.09% |
| CYP2D6 substrate | - | 0.7044 | 70.44% |
| CYP3A4 inhibition | + | 0.7750 | 77.50% |
| CYP2C9 inhibition | + | 0.8525 | 85.25% |
| CYP2C19 inhibition | + | 0.8479 | 84.79% |
| CYP2D6 inhibition | - | 0.8066 | 80.66% |
| CYP1A2 inhibition | + | 0.7884 | 78.84% |
| CYP2C8 inhibition | + | 0.6321 | 63.21% |
| CYP inhibitory promiscuity | + | 0.9532 | 95.32% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9218 | 92.18% |
| Carcinogenicity (trinary) | Non-required | 0.4249 | 42.49% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8288 | 82.88% |
| Skin irritation | - | 0.7980 | 79.80% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7851 | 78.51% |
| Micronuclear | + | 0.6759 | 67.59% |
| Hepatotoxicity | - | 0.6111 | 61.11% |
| skin sensitisation | - | 0.7630 | 76.30% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7544 | 75.44% |
| Acute Oral Toxicity (c) | III | 0.5247 | 52.47% |
| Estrogen receptor binding | + | 0.9140 | 91.40% |
| Androgen receptor binding | + | 0.5373 | 53.73% |
| Thyroid receptor binding | + | 0.7737 | 77.37% |
| Glucocorticoid receptor binding | + | 0.8173 | 81.73% |
| Aromatase binding | + | 0.5425 | 54.25% |
| PPAR gamma | + | 0.5807 | 58.07% |
| Honey bee toxicity | - | 0.8703 | 87.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9499 | 94.99% |
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 | 96.31% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.62% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.33% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.04% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.18% | 86.92% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.98% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.20% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.67% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.12% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14018336 |
| NPASS | NPC284135 |
| LOTUS | LTS0001731 |
| wikiData | Q105134194 |