2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one
| Internal ID | 3da08851-566b-4f64-94f2-1c67facd7fb8 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one |
| SMILES (Canonical) | C1C(C(C(C(O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O |
| SMILES (Isomeric) | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2O)O)C3=C(C(=O)C4=C(C=C(C=C4O3)O)O)O)O)O)O |
| InChI | InChI=1S/C20H18O12/c21-7-3-8(22)13-11(4-7)31-19(17(28)16(13)27)6-1-9(23)14(25)12(2-6)32-20-18(29)15(26)10(24)5-30-20/h1-4,10,15,18,20-26,28-29H,5H2/t10-,15+,18-,20+/m1/s1 |
| InChI Key | FRXOVWDFSLBWFC-RGOKGAOMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H18O12 |
| Molecular Weight | 450.30 g/mol |
| Exact Mass | 450.07982601 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | -0.19 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/2-34-dihydroxy-5-2s3r4s5r-345-trihydroxyoxan-2-yloxyphenyl-357-trihydroxychromen-4-one.jpg "2D Structure of 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-3,5,7-trihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6780 | 67.80% |
| Caco-2 | - | 0.9262 | 92.62% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5933 | 59.33% |
| OATP2B1 inhibitior | + | 0.7229 | 72.29% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.7973 | 79.73% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5979 | 59.79% |
| P-glycoprotein inhibitior | - | 0.6500 | 65.00% |
| P-glycoprotein substrate | - | 0.5190 | 51.90% |
| CYP3A4 substrate | + | 0.6384 | 63.84% |
| CYP2C9 substrate | - | 0.6831 | 68.31% |
| CYP2D6 substrate | - | 0.8574 | 85.74% |
| CYP3A4 inhibition | - | 0.9103 | 91.03% |
| CYP2C9 inhibition | - | 0.9494 | 94.94% |
| CYP2C19 inhibition | - | 0.9283 | 92.83% |
| CYP2D6 inhibition | - | 0.9097 | 90.97% |
| CYP1A2 inhibition | - | 0.9062 | 90.62% |
| CYP2C8 inhibition | + | 0.8486 | 84.86% |
| CYP inhibitory promiscuity | - | 0.9169 | 91.69% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6637 | 66.37% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.7860 | 78.60% |
| Skin irritation | - | 0.7662 | 76.62% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5495 | 54.95% |
| Micronuclear | + | 0.7833 | 78.33% |
| Hepatotoxicity | - | 0.5823 | 58.23% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8990 | 89.90% |
| Acute Oral Toxicity (c) | III | 0.4631 | 46.31% |
| Estrogen receptor binding | + | 0.8432 | 84.32% |
| Androgen receptor binding | + | 0.6640 | 66.40% |
| Thyroid receptor binding | + | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | + | 0.7268 | 72.68% |
| Aromatase binding | + | 0.5474 | 54.74% |
| PPAR gamma | + | 0.7836 | 78.36% |
| Honey bee toxicity | - | 0.7395 | 73.95% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5001 | 50.01% |
| Fish aquatic toxicity | + | 0.8495 | 84.95% |
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 | 99.52% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.34% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.98% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 92.36% | 90.71% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.39% | 91.49% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.94% | 95.64% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.85% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.90% | 98.95% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.84% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 87.99% | 95.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.62% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.24% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.35% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.24% | 100.00% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 82.51% | 91.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.50% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.03% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.01% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.58% | 99.15% |
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