2-[4-[3-[6-But-1-enyl-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 81638614-e082-4804-b65a-08614ea294f9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[4-[3-[6-but-1-enyl-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CCC=CC1=CC(=C(C(=C1CC=CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC |
| SMILES (Isomeric) | CCC=CC1=CC(=C(C(=C1CC=CC2=CC(=C(C(=C2)OC)OC3C(C(C(C(O3)CO)O)O)O)OC)OC)OC4C(C(C(C(O4)CO)O)O)O)OC |
| InChI | InChI=1S/C35H48O16/c1-6-7-10-18-14-22(46-4)33(51-35-30(43)28(41)26(39)24(16-37)49-35)31(47-5)19(18)11-8-9-17-12-20(44-2)32(21(13-17)45-3)50-34-29(42)27(40)25(38)23(15-36)48-34/h7-10,12-14,23-30,34-43H,6,11,15-16H2,1-5H3 |
| InChI Key | YHKZAFGPDMJPPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H48O16 |
| Molecular Weight | 724.70 g/mol |
| Exact Mass | 724.29423544 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | -0.24 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 15 |
| There are no found synonyms. |
![2D Structure of 2-[4-[3-[6-But-1-enyl-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/c5b88450-82d8-11ee-be12-378356f0366d.jpg "2D Structure of 2-[4-[3-[6-But-1-enyl-2,4-dimethoxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-1-enyl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7410 | 74.10% |
| Caco-2 | - | 0.8590 | 85.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5903 | 59.03% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7761 | 77.61% |
| OATP1B3 inhibitior | + | 0.9588 | 95.88% |
| MATE1 inhibitior | - | 0.9012 | 90.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9322 | 93.22% |
| P-glycoprotein inhibitior | + | 0.6991 | 69.91% |
| P-glycoprotein substrate | - | 0.7773 | 77.73% |
| CYP3A4 substrate | + | 0.5779 | 57.79% |
| CYP2C9 substrate | - | 0.8094 | 80.94% |
| CYP2D6 substrate | - | 0.8007 | 80.07% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.8142 | 81.42% |
| CYP2C19 inhibition | - | 0.8090 | 80.90% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8646 | 86.46% |
| CYP2C8 inhibition | + | 0.6249 | 62.49% |
| CYP inhibitory promiscuity | - | 0.6041 | 60.41% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6350 | 63.50% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9152 | 91.52% |
| Skin irritation | - | 0.8527 | 85.27% |
| Skin corrosion | - | 0.9556 | 95.56% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8086 | 80.86% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.7322 | 73.22% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | - | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9228 | 92.28% |
| Acute Oral Toxicity (c) | III | 0.7486 | 74.86% |
| Estrogen receptor binding | + | 0.7870 | 78.70% |
| Androgen receptor binding | + | 0.5539 | 55.39% |
| Thyroid receptor binding | + | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.6049 | 60.49% |
| Aromatase binding | + | 0.5865 | 58.65% |
| PPAR gamma | + | 0.6609 | 66.09% |
| Honey bee toxicity | - | 0.7827 | 78.27% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8056 | 80.56% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.20% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.62% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.28% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.41% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.91% | 86.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.76% | 96.61% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.76% | 89.00% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 84.66% | 97.88% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.85% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.38% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.68% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.29% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163048768 |
| LOTUS | LTS0038005 |
| wikiData | Q105348472 |