2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one
| Internal ID | 25292a8d-1423-4f00-9db7-a2bfbfac4d7c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O17/c1-8-17(33)21(37)25(39)27(42-8,44-26-22(38)20(36)18(34)15(7-28)41-26)43-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-26,28-34,36-39H,7H2,1H3/t8-,15?,17-,18-,20?,21+,22+,25+,26-,27?/m1/s1 |
| InChI Key | YUXKALAHBAQAGM-FYHUEPBQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H30O17 |
| Molecular Weight | 626.50 g/mol |
| Exact Mass | 626.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -2.37 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2d1ac80-800e-11ee-b1fc-87fd7f6d15c7.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5099 | 50.99% |
| Caco-2 | - | 0.8888 | 88.88% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7493 | 74.93% |
| OATP2B1 inhibitior | - | 0.5639 | 56.39% |
| OATP1B1 inhibitior | + | 0.8895 | 88.95% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7520 | 75.20% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | - | 0.5648 | 56.48% |
| CYP3A4 substrate | + | 0.6741 | 67.41% |
| CYP2C9 substrate | - | 0.6724 | 67.24% |
| CYP2D6 substrate | - | 0.8603 | 86.03% |
| CYP3A4 inhibition | - | 0.9329 | 93.29% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.8496 | 84.96% |
| CYP2D6 inhibition | - | 0.9510 | 95.10% |
| CYP1A2 inhibition | - | 0.8620 | 86.20% |
| CYP2C8 inhibition | + | 0.8556 | 85.56% |
| CYP inhibitory promiscuity | - | 0.7870 | 78.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6638 | 66.38% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9062 | 90.62% |
| Skin irritation | - | 0.8144 | 81.44% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | + | 0.5563 | 55.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6954 | 69.54% |
| Micronuclear | + | 0.6333 | 63.33% |
| Hepatotoxicity | - | 0.6094 | 60.94% |
| skin sensitisation | - | 0.9138 | 91.38% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8552 | 85.52% |
| Acute Oral Toxicity (c) | III | 0.5553 | 55.53% |
| Estrogen receptor binding | + | 0.8060 | 80.60% |
| Androgen receptor binding | + | 0.7605 | 76.05% |
| Thyroid receptor binding | + | 0.5913 | 59.13% |
| Glucocorticoid receptor binding | + | 0.6890 | 68.90% |
| Aromatase binding | + | 0.6284 | 62.84% |
| PPAR gamma | + | 0.7368 | 73.68% |
| Honey bee toxicity | - | 0.6298 | 62.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5150 | 51.50% |
| Fish aquatic toxicity | + | 0.8646 | 86.46% |
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 | 99.49% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.73% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.69% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.54% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.84% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.67% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.28% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.07% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.29% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.01% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.71% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.67% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.81% | 94.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.06% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.55% | 96.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.98% | 94.80% |
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 | 163026616 |
| LOTUS | LTS0253221 |
| wikiData | Q105365059 |