7-Hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | a735cd39-0c71-4a1f-8e61-62ed70f71168 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 7-hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=CC(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=CC(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O9/c22-8-17-18(26)19(27)20(28)21(30-17)12-5-11-13(24)6-15(29-16(11)7-14(12)25)9-1-3-10(23)4-2-9/h1-7,17-23,25-28H,8H2 |
| InChI Key | HXZYJVOVJIIDRJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 157.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.39 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7-Hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7-hydroxy-2-4-hydroxyphenyl-6-345-trihydroxy-6-hydroxymethyloxan-2-ylchromen-4-one.jpg "2D Structure of 7-Hydroxy-2-(4-hydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6665 | 66.65% |
| Caco-2 | - | 0.9429 | 94.29% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5728 | 57.28% |
| OATP2B1 inhibitior | + | 0.5843 | 58.43% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6553 | 65.53% |
| P-glycoprotein inhibitior | - | 0.7301 | 73.01% |
| P-glycoprotein substrate | - | 0.8173 | 81.73% |
| CYP3A4 substrate | + | 0.5986 | 59.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8119 | 81.19% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | + | 0.6873 | 68.73% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8580 | 85.80% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5322 | 53.22% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7947 | 79.47% |
| Acute Oral Toxicity (c) | IV | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.6171 | 61.71% |
| Androgen receptor binding | + | 0.7711 | 77.11% |
| Thyroid receptor binding | - | 0.5081 | 50.81% |
| Glucocorticoid receptor binding | + | 0.6559 | 65.59% |
| Aromatase binding | + | 0.5826 | 58.26% |
| PPAR gamma | + | 0.7543 | 75.43% |
| Honey bee toxicity | - | 0.7659 | 76.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 | 99.31% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.79% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.22% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.63% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.53% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.50% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.43% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 88.81% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.03% | 91.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.46% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.72% | 96.37% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.68% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.88% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.02% | 97.09% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.90% | 96.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 80.40% | 98.35% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162983402 |
| LOTUS | LTS0274809 |
| wikiData | Q105035213 |