Sophoraflavone B
| Internal ID | fec333e6-489c-4eb0-b017-167595076897 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| SMILES (Canonical) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C21H20O9/c22-9-17-18(25)19(26)20(27)21(30-17)28-12-4-1-10(2-5-12)15-8-14(24)13-6-3-11(23)7-16(13)29-15/h1-8,17-23,25-27H,9H2/t17-,18-,19+,20-,21-/m1/s1 |
| InChI Key | GSZUGBAEBARHAW-YMQHIKHWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.34 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| 22052-75-1 |
| DTXSID60176533 |
| 4H-1-Benzopyran-4-one, 2-(4-(beta-D-glucopyranosyloxy)phenyl)-7-hydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5548 | 55.48% |
| Caco-2 | - | 0.9484 | 94.84% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6433 | 64.33% |
| OATP2B1 inhibitior | - | 0.5588 | 55.88% |
| OATP1B1 inhibitior | + | 0.9139 | 91.39% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6345 | 63.45% |
| P-glycoprotein inhibitior | - | 0.6231 | 62.31% |
| P-glycoprotein substrate | - | 0.8146 | 81.46% |
| CYP3A4 substrate | + | 0.5969 | 59.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8415 | 84.15% |
| CYP3A4 inhibition | - | 0.9192 | 91.92% |
| CYP2C9 inhibition | - | 0.9435 | 94.35% |
| CYP2C19 inhibition | - | 0.9426 | 94.26% |
| CYP2D6 inhibition | - | 0.9501 | 95.01% |
| CYP1A2 inhibition | - | 0.9203 | 92.03% |
| CYP2C8 inhibition | + | 0.7131 | 71.31% |
| CYP inhibitory promiscuity | - | 0.7833 | 78.33% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9323 | 93.23% |
| Skin irritation | - | 0.8111 | 81.11% |
| Skin corrosion | - | 0.9715 | 97.15% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6546 | 65.46% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.8125 | 81.25% |
| skin sensitisation | - | 0.9256 | 92.56% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8324 | 83.24% |
| Acute Oral Toxicity (c) | III | 0.4522 | 45.22% |
| Estrogen receptor binding | + | 0.6760 | 67.60% |
| Androgen receptor binding | + | 0.7884 | 78.84% |
| Thyroid receptor binding | + | 0.5185 | 51.85% |
| Glucocorticoid receptor binding | + | 0.6436 | 64.36% |
| Aromatase binding | + | 0.6545 | 65.45% |
| PPAR gamma | + | 0.8367 | 83.67% |
| Honey bee toxicity | - | 0.6947 | 69.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6750 | 67.50% |
| Fish aquatic toxicity | + | 0.7773 | 77.73% |
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 | 99.49% | 91.11% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 99.34% | 83.57% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.67% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.38% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.22% | 98.95% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 94.19% | 98.35% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.21% | 99.15% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.26% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.83% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.72% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.68% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.65% | 95.89% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 85.08% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.07% | 91.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.69% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.69% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 82.65% | 95.53% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.22% | 95.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.66% | 96.37% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.33% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 80.12% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5491513 |
| NPASS | NPC290497 |
| LOTUS | LTS0062746 |
| wikiData | Q83046852 |