2-(Hydroxymethyl)-6-[4-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenoxy]oxane-3,4,5-triol
| Internal ID | 4312f65b-ffce-4e77-912b-2b7249345d43 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-(hydroxymethyl)-6-[4-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC(=CC=C1OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1OC2C(C(C(C(O2)CO)O)O)O)OC3=C(C=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C24H30O14/c25-8-15-17(28)19(30)21(32)23(37-15)35-11-3-1-10(2-4-11)34-14-6-5-12(7-13(14)27)36-24-22(33)20(31)18(29)16(9-26)38-24/h1-7,15-33H,8-9H2 |
| InChI Key | AFJZSYKQSJGMEC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O14 |
| Molecular Weight | 542.50 g/mol |
| Exact Mass | 542.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 228.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -2.46 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[4-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenoxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/b7c522d0-859b-11ee-b257-df812bdea5f1.jpg "2D Structure of 2-(Hydroxymethyl)-6-[4-[2-hydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]phenoxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8946 | 89.46% |
| Caco-2 | - | 0.8992 | 89.92% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5990 | 59.90% |
| OATP2B1 inhibitior | - | 0.5668 | 56.68% |
| OATP1B1 inhibitior | + | 0.9521 | 95.21% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7406 | 74.06% |
| P-glycoprotein inhibitior | - | 0.5744 | 57.44% |
| P-glycoprotein substrate | - | 0.9591 | 95.91% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8189 | 81.89% |
| CYP3A4 inhibition | - | 0.9372 | 93.72% |
| CYP2C9 inhibition | - | 0.8905 | 89.05% |
| CYP2C19 inhibition | - | 0.8867 | 88.67% |
| CYP2D6 inhibition | - | 0.9193 | 91.93% |
| CYP1A2 inhibition | - | 0.9413 | 94.13% |
| CYP2C8 inhibition | + | 0.4894 | 48.94% |
| CYP inhibitory promiscuity | - | 0.7608 | 76.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6315 | 63.15% |
| Eye corrosion | - | 0.9942 | 99.42% |
| Eye irritation | - | 0.8807 | 88.07% |
| Skin irritation | - | 0.8541 | 85.41% |
| Skin corrosion | - | 0.9706 | 97.06% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7027 | 70.27% |
| Micronuclear | - | 0.5241 | 52.41% |
| Hepatotoxicity | - | 0.9467 | 94.67% |
| skin sensitisation | - | 0.8626 | 86.26% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5539 | 55.39% |
| Estrogen receptor binding | + | 0.6923 | 69.23% |
| Androgen receptor binding | - | 0.5302 | 53.02% |
| Thyroid receptor binding | + | 0.5789 | 57.89% |
| Glucocorticoid receptor binding | - | 0.6366 | 63.66% |
| Aromatase binding | + | 0.6562 | 65.62% |
| PPAR gamma | + | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.8371 | 83.71% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6499 | 64.99% |
| Fish aquatic toxicity | + | 0.6435 | 64.35% |
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 | 97.84% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.56% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.43% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.09% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.84% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 90.52% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.07% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.22% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.58% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.86% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 85.11% | 83.57% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.22% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.12% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.24% | 95.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162915705 |
| LOTUS | LTS0274216 |
| wikiData | Q104911274 |