4-[4-[Hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
| Internal ID | 5bd8adc3-7fa7-4c70-b295-c02e666d63ac |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 4-[4-[hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=CC(=CC(=C1)O)C(C2COC(C2CO)C3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1)O)C(C2COC(C2CO)C3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C20H24O7/c1-25-14-6-12(5-13(22)8-14)19(24)16-10-27-20(15(16)9-21)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,19-24H,9-10H2,1-2H3 |
| InChI Key | PMLAAAIZDRPWMW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O7 |
| Molecular Weight | 376.40 g/mol |
| Exact Mass | 376.15220310 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[4-[Hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/11/4-4-hydroxy-3-hydroxy-5-methoxyphenylmethyl-3-hydroxymethyloxolan-2-yl-2-methoxyphenol.jpg "2D Structure of 4-[4-[Hydroxy-(3-hydroxy-5-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9285 | 92.85% |
| Caco-2 | - | 0.5793 | 57.93% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8853 | 88.53% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9122 | 91.22% |
| OATP1B3 inhibitior | + | 0.9552 | 95.52% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.5609 | 56.09% |
| P-glycoprotein substrate | - | 0.7295 | 72.95% |
| CYP3A4 substrate | + | 0.5686 | 56.86% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | + | 0.3564 | 35.64% |
| CYP3A4 inhibition | + | 0.6130 | 61.30% |
| CYP2C9 inhibition | + | 0.5804 | 58.04% |
| CYP2C19 inhibition | + | 0.7275 | 72.75% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | + | 0.5364 | 53.64% |
| CYP2C8 inhibition | + | 0.5179 | 51.79% |
| CYP inhibitory promiscuity | + | 0.9023 | 90.23% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5837 | 58.37% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.8548 | 85.48% |
| Skin irritation | - | 0.8373 | 83.73% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6784 | 67.84% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.7750 | 77.50% |
| skin sensitisation | - | 0.8344 | 83.44% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8367 | 83.67% |
| Acute Oral Toxicity (c) | III | 0.6535 | 65.35% |
| Estrogen receptor binding | + | 0.7528 | 75.28% |
| Androgen receptor binding | + | 0.6748 | 67.48% |
| Thyroid receptor binding | + | 0.6237 | 62.37% |
| Glucocorticoid receptor binding | + | 0.5802 | 58.02% |
| Aromatase binding | - | 0.6400 | 64.00% |
| PPAR gamma | - | 0.5572 | 55.72% |
| Honey bee toxicity | - | 0.8077 | 80.77% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9609 | 96.09% |
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 | 99.65% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.59% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.72% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.99% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 89.59% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.69% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.27% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.37% | 85.14% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.98% | 97.14% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.82% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.29% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.76% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.31% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.28% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.93% | 94.45% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.76% | 93.18% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.74% | 98.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.58% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163045670 |
| LOTUS | LTS0069723 |
| wikiData | Q105211560 |