[3,4,5-trihydroxy-6-[[4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl acetate
| Internal ID | 9cdb5b30-d1b6-4711-b3b7-89db329b2364 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[[4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H42O16/c1-12-28(47-31-26(40)24(38)22(36)19(10-33)45-31)13(2)30(48-32-27(41)25(39)23(37)20(46-32)11-43-14(3)34)21-17(35)9-18(44-29(12)21)15-5-7-16(42-4)8-6-15/h5-8,17-20,22-27,31-33,35-41H,9-11H2,1-4H3 |
| InChI Key | VXEIMWYITAXQPE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H42O16 |
| Molecular Weight | 682.70 g/mol |
| Exact Mass | 682.24728525 g/mol |
| Topological Polar Surface Area (TPSA) | 244.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.20 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-[[4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19226000-8656-11ee-8e5b-35ec0d122af5.jpg "2D Structure of [3,4,5-trihydroxy-6-[[4-hydroxy-2-(4-methoxyphenyl)-6,8-dimethyl-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-chromen-5-yl]oxy]oxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6459 | 64.59% |
| Caco-2 | - | 0.8748 | 87.48% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.4734 | 47.34% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8296 | 82.96% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7460 | 74.60% |
| P-glycoprotein inhibitior | + | 0.5917 | 59.17% |
| P-glycoprotein substrate | - | 0.7675 | 76.75% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8444 | 84.44% |
| CYP3A4 inhibition | - | 0.9724 | 97.24% |
| CYP2C9 inhibition | - | 0.9662 | 96.62% |
| CYP2C19 inhibition | - | 0.9631 | 96.31% |
| CYP2D6 inhibition | - | 0.9492 | 94.92% |
| CYP1A2 inhibition | - | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.4638 | 46.38% |
| CYP inhibitory promiscuity | - | 0.9049 | 90.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7212 | 72.12% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9176 | 91.76% |
| Skin irritation | - | 0.8292 | 82.92% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | + | 0.5663 | 56.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8568 | 85.68% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9286 | 92.86% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8120 | 81.20% |
| Acute Oral Toxicity (c) | III | 0.7341 | 73.41% |
| Estrogen receptor binding | + | 0.8293 | 82.93% |
| Androgen receptor binding | + | 0.5948 | 59.48% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.6759 | 67.59% |
| Aromatase binding | + | 0.6052 | 60.52% |
| PPAR gamma | + | 0.6210 | 62.10% |
| Honey bee toxicity | - | 0.8274 | 82.74% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.7688 | 76.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.00% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.14% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.58% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.51% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.17% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.80% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.67% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.44% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.53% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.94% | 94.45% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.90% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.85% | 89.00% |
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 | 75302970 |
| LOTUS | LTS0273120 |
| wikiData | Q105298454 |