[6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate
| Internal ID | 894f64c7-a2e3-40fd-a253-4d75c6769fff |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | [6-[4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H44O21/c1-15-25(44)31(50)36(61-39-33(52)30(49)27(46)23(59-39)14-54-37(53)17-5-3-2-4-6-17)40(55-15)56-19-11-20(43)24-21(12-19)57-34(16-7-9-18(42)10-8-16)35(28(24)47)60-38-32(51)29(48)26(45)22(13-41)58-38/h2-12,15,22-23,25-27,29-33,36,38-46,48-52H,13-14H2,1H3 |
| InChI Key | HBKXVPBTWWQREN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C40H44O21 |
| Molecular Weight | 860.80 g/mol |
| Exact Mass | 860.23750841 g/mol |
| Topological Polar Surface Area (TPSA) | 331.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -2.05 |
| H-Bond Acceptor | 21 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of [6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/90a5a520-8481-11ee-944e-39e518b91298.jpg "2D Structure of [6-[4,5-Dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl]oxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6425 | 64.25% |
| Caco-2 | - | 0.8897 | 88.97% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6277 | 62.77% |
| OATP2B1 inhibitior | - | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.8733 | 87.33% |
| OATP1B3 inhibitior | + | 0.9782 | 97.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8299 | 82.99% |
| P-glycoprotein inhibitior | + | 0.6574 | 65.74% |
| P-glycoprotein substrate | + | 0.5802 | 58.02% |
| CYP3A4 substrate | + | 0.6846 | 68.46% |
| CYP2C9 substrate | - | 0.6512 | 65.12% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.9561 | 95.61% |
| CYP2C9 inhibition | - | 0.9059 | 90.59% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9703 | 97.03% |
| CYP1A2 inhibition | - | 0.9135 | 91.35% |
| CYP2C8 inhibition | + | 0.8527 | 85.27% |
| CYP inhibitory promiscuity | - | 0.8267 | 82.67% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6838 | 68.38% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9029 | 90.29% |
| Skin irritation | - | 0.8540 | 85.40% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7845 | 78.45% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9305 | 93.05% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9385 | 93.85% |
| Acute Oral Toxicity (c) | III | 0.5066 | 50.66% |
| Estrogen receptor binding | + | 0.7979 | 79.79% |
| Androgen receptor binding | + | 0.6972 | 69.72% |
| Thyroid receptor binding | + | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.6133 | 61.33% |
| Aromatase binding | + | 0.5679 | 56.79% |
| PPAR gamma | + | 0.7372 | 73.72% |
| Honey bee toxicity | - | 0.7163 | 71.63% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.8551 | 85.51% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.51% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.81% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.88% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.70% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.83% | 89.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 95.73% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.94% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.60% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.29% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.76% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.66% | 95.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.45% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.20% | 99.15% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.29% | 87.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.03% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.84% | 95.89% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.28% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162921164 |
| LOTUS | LTS0251774 |
| wikiData | Q105025356 |