5-(4-Hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol
| Internal ID | f47f8098-9af0-40ef-87da-e1e160a9d259 |
| Taxonomy | Lignans, neolignans and related compounds > Furanoid lignans > Tetrahydrofuran lignans > 7,9-epoxylignans |
| IUPAC Name | 5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)CC2(COC(C2CO)C3=CC(=C(C=C3)O)OC)O)O |
| InChI | InChI=1S/C20H24O7/c1-25-17-7-12(3-5-15(17)22)9-20(24)11-27-19(14(20)10-21)13-4-6-16(23)18(8-13)26-2/h3-8,14,19,21-24H,9-11H2,1-2H3 |
| InChI Key | BVHIKUCXNBQDEM-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 | 1.90 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| SCHEMBL13505569 |
| BVHIKUCXNBQDEM-UHFFFAOYSA-N |
| 5-(4-hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol |
| 3-(4-Hydroxy-3-methoxybenzyl)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydro-3-furanol # |
![2D Structure of 5-(4-Hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/07/5-4-hydroxy-3-methoxyphenyl-3-4-hydroxy-3-methoxyphenylmethyl-4-hydroxymethyloxolan-3-ol.jpg "2D Structure of 5-(4-Hydroxy-3-methoxyphenyl)-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-(hydroxymethyl)oxolan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8737 | 87.37% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7825 | 78.25% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9529 | 95.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5668 | 56.68% |
| P-glycoprotein inhibitior | + | 0.5935 | 59.35% |
| P-glycoprotein substrate | - | 0.7385 | 73.85% |
| CYP3A4 substrate | + | 0.5741 | 57.41% |
| CYP2C9 substrate | - | 0.7924 | 79.24% |
| CYP2D6 substrate | - | 0.6715 | 67.15% |
| CYP3A4 inhibition | - | 0.7101 | 71.01% |
| CYP2C9 inhibition | - | 0.7071 | 70.71% |
| CYP2C19 inhibition | - | 0.6443 | 64.43% |
| CYP2D6 inhibition | - | 0.9041 | 90.41% |
| CYP1A2 inhibition | - | 0.7460 | 74.60% |
| CYP2C8 inhibition | + | 0.6924 | 69.24% |
| CYP inhibitory promiscuity | + | 0.5930 | 59.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5868 | 58.68% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.8735 | 87.35% |
| Skin irritation | - | 0.8278 | 82.78% |
| Skin corrosion | - | 0.9475 | 94.75% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7717 | 77.17% |
| Micronuclear | - | 0.5126 | 51.26% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | - | 0.8388 | 83.88% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7320 | 73.20% |
| Acute Oral Toxicity (c) | III | 0.6285 | 62.85% |
| Estrogen receptor binding | + | 0.8652 | 86.52% |
| Androgen receptor binding | + | 0.6451 | 64.51% |
| Thyroid receptor binding | + | 0.6947 | 69.47% |
| Glucocorticoid receptor binding | + | 0.6291 | 62.91% |
| Aromatase binding | + | 0.5977 | 59.77% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8923 | 89.23% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8594 | 85.94% |
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 | 99.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.84% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.92% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.62% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.88% | 92.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.52% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.12% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.75% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.58% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.37% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.02% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.46% | 98.75% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.10% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.63% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 586733 |
| NPASS | NPC174249 |
| LOTUS | LTS0230969 |
| wikiData | Q104946560 |