4-[(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol
| Internal ID | 332ade97-cc2d-4c41-bdf9-cdfc2a44e82d |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 4-[(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2COCOC2C3=CC(=C(C=C3)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)[C@H]2COCO[C@@H]2C3=CC(=C(C=C3)O)OC)O |
| InChI | InChI=1S/C18H20O6/c1-21-16-7-11(3-5-14(16)19)13-9-23-10-24-18(13)12-4-6-15(20)17(8-12)22-2/h3-8,13,18-20H,9-10H2,1-2H3/t13-,18-/m1/s1 |
| InChI Key | IXHCXCCPMCROLR-FZKQIMNGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H20O6 |
| Molecular Weight | 332.30 g/mol |
| Exact Mass | 332.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 77.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.94 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-[(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/4-4s5s-4-4-hydroxy-3-methoxyphenyl-13-dioxan-5-yl-2-methoxyphenol.jpg "2D Structure of 4-[(4S,5S)-4-(4-hydroxy-3-methoxyphenyl)-1,3-dioxan-5-yl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8353 | 83.53% |
| Caco-2 | + | 0.7117 | 71.17% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8421 | 84.21% |
| OATP2B1 inhibitior | - | 0.8514 | 85.14% |
| OATP1B1 inhibitior | + | 0.9240 | 92.40% |
| OATP1B3 inhibitior | + | 0.9478 | 94.78% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6371 | 63.71% |
| P-glycoprotein inhibitior | - | 0.5390 | 53.90% |
| P-glycoprotein substrate | - | 0.9026 | 90.26% |
| CYP3A4 substrate | - | 0.5264 | 52.64% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.6852 | 68.52% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | + | 0.5114 | 51.14% |
| CYP2D6 inhibition | - | 0.8171 | 81.71% |
| CYP1A2 inhibition | - | 0.9115 | 91.15% |
| CYP2C8 inhibition | + | 0.6206 | 62.06% |
| CYP inhibitory promiscuity | + | 0.7152 | 71.52% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.6023 | 60.23% |
| Skin irritation | - | 0.8301 | 83.01% |
| Skin corrosion | - | 0.9612 | 96.12% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4664 | 46.64% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8706 | 87.06% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8217 | 82.17% |
| Acute Oral Toxicity (c) | III | 0.7318 | 73.18% |
| Estrogen receptor binding | + | 0.7111 | 71.11% |
| Androgen receptor binding | + | 0.6365 | 63.65% |
| Thyroid receptor binding | + | 0.8107 | 81.07% |
| Glucocorticoid receptor binding | + | 0.7538 | 75.38% |
| Aromatase binding | - | 0.5904 | 59.04% |
| PPAR gamma | + | 0.5413 | 54.13% |
| Honey bee toxicity | - | 0.8933 | 89.33% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8505 | 85.05% |
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 | 99.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.48% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.82% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.90% | 92.62% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.16% | 92.94% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.99% | 89.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.77% | 93.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.56% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.71% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.67% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.62% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.89% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.34% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.15% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.07% | 97.14% |
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