3,4,5-Trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid
| Internal ID | f74b648e-f483-40dc-a0b0-a4a0aae931d9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 3,4,5-trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O13/c1-32-13-7-10(26)14-9(25)6-12(34-20(14)19(13)33-2)15-8(24)4-3-5-11(15)35-23-18(29)16(27)17(28)21(36-23)22(30)31/h3-7,16-18,21,23-24,26-29H,1-2H3,(H,30,31) |
| InChI Key | MBIYPXWFHDINAY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O13 |
| Molecular Weight | 506.40 g/mol |
| Exact Mass | 506.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 202.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a8b39d00-8515-11ee-bbec-ed8773f84c97.jpg "2D Structure of 3,4,5-Trihydroxy-6-[3-hydroxy-2-(5-hydroxy-7,8-dimethoxy-4-oxochromen-2-yl)phenoxy]oxane-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7123 | 71.23% |
| Caco-2 | - | 0.8546 | 85.46% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.5440 | 54.40% |
| OATP1B1 inhibitior | + | 0.9126 | 91.26% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6120 | 61.20% |
| P-glycoprotein inhibitior | - | 0.5130 | 51.30% |
| P-glycoprotein substrate | - | 0.7397 | 73.97% |
| CYP3A4 substrate | + | 0.6284 | 62.84% |
| CYP2C9 substrate | - | 0.8245 | 82.45% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.8108 | 81.08% |
| CYP2C8 inhibition | + | 0.7667 | 76.67% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.8917 | 89.17% |
| Skin irritation | - | 0.7288 | 72.88% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6625 | 66.25% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7520 | 75.20% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | + | 0.7746 | 77.46% |
| Androgen receptor binding | + | 0.6193 | 61.93% |
| Thyroid receptor binding | + | 0.5196 | 51.96% |
| Glucocorticoid receptor binding | + | 0.7365 | 73.65% |
| Aromatase binding | - | 0.5370 | 53.70% |
| PPAR gamma | + | 0.5311 | 53.11% |
| Honey bee toxicity | - | 0.8225 | 82.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 | 98.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.45% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.55% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.51% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.19% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.76% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.59% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.81% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.36% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.73% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.61% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 81.67% | 94.03% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.64% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14825642 |
| LOTUS | LTS0251640 |
| wikiData | Q105160793 |