[3,4,5-trihydroxy-6-[[4-methoxy-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 | 6b758895-d8a5-4d57-9253-cdc1789f129c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-[[4-methoxy-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/C33H44O16/c1-13-29(48-32-27(40)25(38)23(36)20(11-34)46-32)14(2)31(49-33-28(41)26(39)24(37)21(47-33)12-44-15(3)35)22-19(43-5)10-18(45-30(13)22)16-6-8-17(42-4)9-7-16/h6-9,18-21,23-28,32-34,36-41H,10-12H2,1-5H3 |
| InChI Key | FMDFUBAXDAKSIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H44O16 |
| Molecular Weight | 696.70 g/mol |
| Exact Mass | 696.26293531 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | -0.55 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [3,4,5-trihydroxy-6-[[4-methoxy-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/2023/11/2ca88220-8556-11ee-9b64-db62ff143a92.jpg "2D Structure of [3,4,5-trihydroxy-6-[[4-methoxy-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 | + | 0.5713 | 57.13% |
| Caco-2 | - | 0.8638 | 86.38% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5528 | 55.28% |
| OATP2B1 inhibitior | - | 0.8619 | 86.19% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9583 | 95.83% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | + | 0.6385 | 63.85% |
| P-glycoprotein substrate | - | 0.7274 | 72.74% |
| CYP3A4 substrate | + | 0.6719 | 67.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.9753 | 97.53% |
| CYP2C9 inhibition | - | 0.9461 | 94.61% |
| CYP2C19 inhibition | - | 0.9396 | 93.96% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7996 | 79.96% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7207 | 72.07% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | - | 0.8395 | 83.95% |
| Skin corrosion | - | 0.9614 | 96.14% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8170 | 81.70% |
| Micronuclear | + | 0.5333 | 53.33% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7989 | 79.89% |
| Acute Oral Toxicity (c) | III | 0.7104 | 71.04% |
| Estrogen receptor binding | + | 0.8329 | 83.29% |
| Androgen receptor binding | + | 0.6270 | 62.70% |
| Thyroid receptor binding | + | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | + | 0.6966 | 69.66% |
| Aromatase binding | + | 0.6143 | 61.43% |
| PPAR gamma | + | 0.6377 | 63.77% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8299 | 82.99% |
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 | 97.87% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.52% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.99% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.51% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.17% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.31% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.28% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.74% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.14% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.30% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.48% | 97.21% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.90% | 97.36% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.60% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.50% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.01% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.01% | 94.73% |
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 | 75303033 |
| LOTUS | LTS0153594 |
| wikiData | Q104997729 |