2-[[6-(2,6-Dimethoxy-4-prop-1-enylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
| Internal ID | 6cb950a4-55ac-44d5-8dba-55c6086831c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[[6-(2,6-dimethoxy-4-prop-1-enylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol |
| SMILES (Canonical) | CC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O)OC |
| SMILES (Isomeric) | CC=CC1=CC(=C(C(=C1)OC)OC2C(C(C(C(O2)COC3C(C(C(C(O3)C)O)O)O)O)O)O)OC |
| InChI | InChI=1S/C23H34O12/c1-5-6-11-7-12(30-3)21(13(8-11)31-4)35-23-20(29)18(27)16(25)14(34-23)9-32-22-19(28)17(26)15(24)10(2)33-22/h5-8,10,14-20,22-29H,9H2,1-4H3 |
| InChI Key | ANPUNHMGROEUGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O12 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.23 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[[6-(2,6-Dimethoxy-4-prop-1-enylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/1d285330-8603-11ee-a3b4-5b25cbd07209.jpg "2D Structure of 2-[[6-(2,6-Dimethoxy-4-prop-1-enylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7356 | 73.56% |
| Caco-2 | - | 0.8230 | 82.30% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5725 | 57.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9507 | 95.07% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.5626 | 56.26% |
| P-glycoprotein inhibitior | - | 0.6620 | 66.20% |
| P-glycoprotein substrate | - | 0.7267 | 72.67% |
| CYP3A4 substrate | + | 0.5347 | 53.47% |
| CYP2C9 substrate | - | 0.6252 | 62.52% |
| CYP2D6 substrate | - | 0.8083 | 80.83% |
| CYP3A4 inhibition | - | 0.8529 | 85.29% |
| CYP2C9 inhibition | - | 0.8640 | 86.40% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.8452 | 84.52% |
| CYP1A2 inhibition | - | 0.8896 | 88.96% |
| CYP2C8 inhibition | + | 0.5163 | 51.63% |
| CYP inhibitory promiscuity | - | 0.5909 | 59.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6307 | 63.07% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9586 | 95.86% |
| Skin irritation | - | 0.8375 | 83.75% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6679 | 66.79% |
| Micronuclear | - | 0.5008 | 50.08% |
| Hepatotoxicity | - | 0.7197 | 71.97% |
| skin sensitisation | - | 0.8475 | 84.75% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8986 | 89.86% |
| Acute Oral Toxicity (c) | III | 0.7472 | 74.72% |
| Estrogen receptor binding | + | 0.5807 | 58.07% |
| Androgen receptor binding | - | 0.7431 | 74.31% |
| Thyroid receptor binding | + | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | - | 0.5053 | 50.53% |
| Aromatase binding | + | 0.6219 | 62.19% |
| PPAR gamma | + | 0.6280 | 62.80% |
| Honey bee toxicity | - | 0.7882 | 78.82% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.7546 | 75.46% |
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 | 97.80% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.70% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.53% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.27% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.27% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.28% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.60% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.37% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.07% | 97.36% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.00% | 89.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.81% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162999715 |
| LOTUS | LTS0071697 |
| wikiData | Q104915344 |