6-(hydroxymethyl)oxane-2,3,4,5-tetrol;4-[2-(3-hydroxy-5-methylphenyl)ethenyl]-2-methoxyphenol
| Internal ID | 82573e9b-27f3-4276-a89e-b2c9b28b3035 |
| Taxonomy | Phenylpropanoids and polyketides > Stilbenes |
| IUPAC Name | 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;4-[2-(3-hydroxy-5-methylphenyl)ethenyl]-2-methoxyphenol |
| SMILES (Canonical) | CC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)O)C=CC2=CC(=C(C=C2)O)OC.C(C1C(C(C(C(O1)O)O)O)O)O |
| InChI | InChI=1S/C16H16O3.C6H12O6/c1-11-7-13(9-14(17)8-11)4-3-12-5-6-15(18)16(10-12)19-2;7-1-2-3(8)4(9)5(10)6(11)12-2/h3-10,17-18H,1-2H3;2-11H,1H2 |
| InChI Key | PDNGPSJXSJEYBS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H28O9 |
| Molecular Weight | 436.50 g/mol |
| Exact Mass | 436.17333247 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.36 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;4-[2-(3-hydroxy-5-methylphenyl)ethenyl]-2-methoxyphenol](https://plantaedb.com/storage/docs/compounds/2023/07/6-hydroxymethyloxane-2345-tetrol4-2-3-hydroxy-5-methylphenylethenyl-2-methoxyphenol.jpg "2D Structure of 6-(hydroxymethyl)oxane-2,3,4,5-tetrol;4-[2-(3-hydroxy-5-methylphenyl)ethenyl]-2-methoxyphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6977 | 69.77% |
| Caco-2 | - | 0.7449 | 74.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.5666 | 56.66% |
| OATP2B1 inhibitior | - | 0.7167 | 71.67% |
| OATP1B1 inhibitior | + | 0.8728 | 87.28% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6147 | 61.47% |
| P-glycoprotein inhibitior | - | 0.8884 | 88.84% |
| P-glycoprotein substrate | - | 0.9131 | 91.31% |
| CYP3A4 substrate | + | 0.5215 | 52.15% |
| CYP2C9 substrate | - | 0.8022 | 80.22% |
| CYP2D6 substrate | - | 0.8161 | 81.61% |
| CYP3A4 inhibition | - | 0.7496 | 74.96% |
| CYP2C9 inhibition | - | 0.8671 | 86.71% |
| CYP2C19 inhibition | - | 0.7900 | 79.00% |
| CYP2D6 inhibition | - | 0.8681 | 86.81% |
| CYP1A2 inhibition | - | 0.8426 | 84.26% |
| CYP2C8 inhibition | + | 0.6341 | 63.41% |
| CYP inhibitory promiscuity | - | 0.5530 | 55.30% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7264 | 72.64% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.6446 | 64.46% |
| Skin irritation | - | 0.8423 | 84.23% |
| Skin corrosion | - | 0.9465 | 94.65% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6447 | 64.47% |
| Micronuclear | + | 0.5659 | 56.59% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8406 | 84.06% |
| Respiratory toxicity | - | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7697 | 76.97% |
| Acute Oral Toxicity (c) | III | 0.7596 | 75.96% |
| Estrogen receptor binding | + | 0.7025 | 70.25% |
| Androgen receptor binding | + | 0.6024 | 60.24% |
| Thyroid receptor binding | + | 0.6288 | 62.88% |
| Glucocorticoid receptor binding | - | 0.4890 | 48.90% |
| Aromatase binding | + | 0.7200 | 72.00% |
| PPAR gamma | + | 0.5603 | 56.03% |
| Honey bee toxicity | - | 0.8417 | 84.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8117 | 81.17% |
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 | 98.83% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.95% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.77% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.42% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 94.21% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.29% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.98% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.82% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.47% | 89.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.59% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.49% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.17% | 92.94% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.37% | 86.92% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.26% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.46% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 95.89% |
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