[3,4,5-Trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | c772d489-1731-496d-8b08-8748b54e2891 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives > Coumarin glycosides |
| IUPAC Name | [3,4,5-trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H20O13/c23-10-6-13-8(1-2-16(26)33-13)5-14(10)34-22-20(30)19(29)18(28)15(35-22)7-32-21(31)9-3-11(24)17(27)12(25)4-9/h1-6,15,18-20,22-25,27-30H,7H2 |
| InChI Key | DLBHGWOIZLLQJP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O13 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.09039069 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.34 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/345-trihydroxy-6-7-hydroxy-2-oxochromen-6-yloxyoxan-2-ylmethyl-345-trihydroxybenzoate.jpg "2D Structure of [3,4,5-Trihydroxy-6-(7-hydroxy-2-oxochromen-6-yl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6860 | 68.60% |
| Caco-2 | - | 0.8887 | 88.87% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5657 | 56.57% |
| OATP2B1 inhibitior | - | 0.5575 | 55.75% |
| OATP1B1 inhibitior | + | 0.7546 | 75.46% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.7093 | 70.93% |
| P-glycoprotein inhibitior | - | 0.5163 | 51.63% |
| P-glycoprotein substrate | - | 0.7722 | 77.22% |
| CYP3A4 substrate | + | 0.5638 | 56.38% |
| CYP2C9 substrate | - | 0.8151 | 81.51% |
| CYP2D6 substrate | - | 0.8592 | 85.92% |
| CYP3A4 inhibition | - | 0.9041 | 90.41% |
| CYP2C9 inhibition | - | 0.8921 | 89.21% |
| CYP2C19 inhibition | - | 0.8875 | 88.75% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.9208 | 92.08% |
| CYP2C8 inhibition | + | 0.6100 | 61.00% |
| CYP inhibitory promiscuity | - | 0.9101 | 91.01% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6940 | 69.40% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8522 | 85.22% |
| Skin irritation | - | 0.8152 | 81.52% |
| Skin corrosion | - | 0.9629 | 96.29% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4182 | 41.82% |
| Micronuclear | + | 0.6792 | 67.92% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.8930 | 89.30% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9563 | 95.63% |
| Acute Oral Toxicity (c) | III | 0.4751 | 47.51% |
| Estrogen receptor binding | + | 0.7149 | 71.49% |
| Androgen receptor binding | + | 0.6516 | 65.16% |
| Thyroid receptor binding | + | 0.5535 | 55.35% |
| Glucocorticoid receptor binding | + | 0.7113 | 71.13% |
| Aromatase binding | + | 0.5671 | 56.71% |
| PPAR gamma | + | 0.6119 | 61.19% |
| Honey bee toxicity | - | 0.8790 | 87.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6899 | 68.99% |
| Fish aquatic toxicity | + | 0.9041 | 90.41% |
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 |
|---|---|---|---|---|
| CHEMBL220 | P22303 | Acetylcholinesterase | 99.42% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.12% | 91.11% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 96.33% | 95.64% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.82% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.19% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 91.15% | 90.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 89.85% | 83.57% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.22% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.11% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.22% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.97% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.42% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.93% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.16% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.38% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14428081 |
| LOTUS | LTS0221052 |
| wikiData | Q104984050 |