3,3'-Dimethoxy-4',5-dihydroxy-7-(beta-D-glucopyranosyloxy)flavone
| Internal ID | 09a042a5-c80d-418f-b438-ec609ef2ced2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides |
| IUPAC Name | 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)OC)O |
| InChI | InChI=1S/C23H24O12/c1-31-13-5-9(3-4-11(13)25)21-22(32-2)18(28)16-12(26)6-10(7-14(16)34-21)33-23-20(30)19(29)17(27)15(8-24)35-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23-/m1/s1 |
| InChI Key | OQQYEAPGUGEFDY-BPAZWDACSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H24O12 |
| Molecular Weight | 492.40 g/mol |
| Exact Mass | 492.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 185.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.07 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| 3,3'-Dimethoxy-4',5-dihydroxy-7-(beta-D-glucopyranosyloxy)flavone |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5074 | 50.74% |
| Caco-2 | - | 0.8913 | 89.13% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6238 | 62.38% |
| OATP2B1 inhibitior | - | 0.5536 | 55.36% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.9678 | 96.78% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6317 | 63.17% |
| P-glycoprotein inhibitior | - | 0.5852 | 58.52% |
| P-glycoprotein substrate | - | 0.7040 | 70.40% |
| CYP3A4 substrate | + | 0.6176 | 61.76% |
| CYP2C9 substrate | - | 0.8485 | 84.85% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | - | 0.8862 | 88.62% |
| CYP2C9 inhibition | - | 0.9258 | 92.58% |
| CYP2C19 inhibition | - | 0.9329 | 93.29% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.9089 | 90.89% |
| CYP2C8 inhibition | + | 0.8235 | 82.35% |
| CYP inhibitory promiscuity | - | 0.7195 | 71.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7238 | 72.38% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.8305 | 83.05% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.5592 | 55.92% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4317 | 43.17% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.7500 | 75.00% |
| skin sensitisation | - | 0.9389 | 93.89% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.8343 | 83.43% |
| Acute Oral Toxicity (c) | III | 0.6799 | 67.99% |
| Estrogen receptor binding | + | 0.8174 | 81.74% |
| Androgen receptor binding | + | 0.6138 | 61.38% |
| Thyroid receptor binding | + | 0.5425 | 54.25% |
| Glucocorticoid receptor binding | + | 0.7109 | 71.09% |
| Aromatase binding | + | 0.6017 | 60.17% |
| PPAR gamma | + | 0.7550 | 75.50% |
| Honey bee toxicity | - | 0.7823 | 78.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.7522 | 75.22% |
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 | 99.04% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.01% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.16% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.34% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.22% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.00% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.90% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.45% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.39% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.30% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.26% | 96.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.13% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.40% | 97.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.07% | 96.21% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.12% | 95.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.04% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.80% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13344657 |
| NPASS | NPC177463 |
| LOTUS | LTS0208205 |
| wikiData | Q105197165 |