7,7-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione
| Internal ID | 4ab04a43-ec14-4721-ba3d-5fce46272cdb |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 7,7-dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione |
| SMILES (Canonical) | CC1(CC(=O)C2=C3COC(=O)C3=C(C=C2O1)OC4C(C(C(C(O4)CO)O)O)O)C |
| SMILES (Isomeric) | CC1(CC(=O)C2=C3COC(=O)C3=C(C=C2O1)OC4C(C(C(C(O4)CO)O)O)O)C |
| InChI | InChI=1S/C19H22O10/c1-19(2)4-8(21)12-7-6-26-17(25)13(7)9(3-10(12)29-19)27-18-16(24)15(23)14(22)11(5-20)28-18/h3,11,14-16,18,20,22-24H,4-6H2,1-2H3 |
| InChI Key | RJFOVTLGBTZIMU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O10 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 152.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -0.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 7,7-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/48b5b5b0-7f0f-11ee-9bbe-79a841809fa4.jpg "2D Structure of 7,7-Dimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,8-dihydrofuro[3,4-f]chromene-3,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5974 | 59.74% |
| Caco-2 | - | 0.8004 | 80.04% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7692 | 76.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9180 | 91.80% |
| OATP1B3 inhibitior | + | 0.9390 | 93.90% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6168 | 61.68% |
| P-glycoprotein inhibitior | - | 0.7532 | 75.32% |
| P-glycoprotein substrate | - | 0.8408 | 84.08% |
| CYP3A4 substrate | + | 0.6152 | 61.52% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8686 | 86.86% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8097 | 80.97% |
| CYP2C19 inhibition | - | 0.7721 | 77.21% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | - | 0.8041 | 80.41% |
| CYP2C8 inhibition | - | 0.7436 | 74.36% |
| CYP inhibitory promiscuity | - | 0.8160 | 81.60% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5981 | 59.81% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.8635 | 86.35% |
| Skin irritation | - | 0.8303 | 83.03% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | + | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7356 | 73.56% |
| Micronuclear | - | 0.5667 | 56.67% |
| Hepatotoxicity | - | 0.6973 | 69.73% |
| skin sensitisation | - | 0.8555 | 85.55% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6288 | 62.88% |
| Acute Oral Toxicity (c) | III | 0.5941 | 59.41% |
| Estrogen receptor binding | + | 0.6501 | 65.01% |
| Androgen receptor binding | + | 0.5829 | 58.29% |
| Thyroid receptor binding | - | 0.5860 | 58.60% |
| Glucocorticoid receptor binding | + | 0.6609 | 66.09% |
| Aromatase binding | - | 0.5179 | 51.79% |
| PPAR gamma | + | 0.6642 | 66.42% |
| Honey bee toxicity | - | 0.6849 | 68.49% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6149 | 61.49% |
| Fish aquatic toxicity | + | 0.9497 | 94.97% |
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 | 99.42% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.35% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.66% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.69% | 89.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.66% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.65% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.68% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.46% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.44% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.71% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.32% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.57% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.42% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.41% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.27% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.54% | 94.73% |
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 | 162949070 |
| LOTUS | LTS0110329 |
| wikiData | Q105237444 |