4',6''-Diacetyl puerarin
| Internal ID | a1316047-0423-43ea-9497-b0ac8599fe06 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides > Flavonoid 8-C-glycosides |
| IUPAC Name | [(2R,3S,4R,5R,6R)-6-[2-(4-acetyloxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H26O11/c1-11(26)33-10-19-21(30)22(31)23(32)25(36-19)20-16(28)8-7-15-17(29)9-18(35-24(15)20)13-3-5-14(6-4-13)34-12(2)27/h3-8,18-19,21-23,25,28,30-32H,9-10H2,1-2H3/t18?,19-,21-,22+,23-,25-/m1/s1 |
| InChI Key | BWDZHNODMVBAFZ-AYXSYUOHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H26O11 |
| Molecular Weight | 502.50 g/mol |
| Exact Mass | 502.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 169.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| CHEBI:229013 |
| [(2R,3S,4R,5R,6R)-6-[2-(4-acetyloxyphenyl)-7-hydroxy-4-oxo-2,3-dihydrochromen-8-yl]-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5641 | 56.41% |
| Caco-2 | - | 0.8919 | 89.19% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6963 | 69.63% |
| OATP2B1 inhibitior | - | 0.8485 | 84.85% |
| OATP1B1 inhibitior | + | 0.8496 | 84.96% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7243 | 72.43% |
| P-glycoprotein inhibitior | + | 0.6091 | 60.91% |
| P-glycoprotein substrate | - | 0.7436 | 74.36% |
| CYP3A4 substrate | + | 0.6474 | 64.74% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8124 | 81.24% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.9179 | 91.79% |
| CYP2C19 inhibition | - | 0.9377 | 93.77% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.8979 | 89.79% |
| CYP2C8 inhibition | + | 0.5288 | 52.88% |
| CYP inhibitory promiscuity | - | 0.8351 | 83.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7438 | 74.38% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.8297 | 82.97% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | + | 0.6171 | 61.71% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4474 | 44.74% |
| Micronuclear | + | 0.5892 | 58.92% |
| Hepatotoxicity | - | 0.6821 | 68.21% |
| skin sensitisation | - | 0.9378 | 93.78% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.6631 | 66.31% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | + | 0.8055 | 80.55% |
| Androgen receptor binding | + | 0.6568 | 65.68% |
| Thyroid receptor binding | - | 0.5367 | 53.67% |
| Glucocorticoid receptor binding | + | 0.6620 | 66.20% |
| Aromatase binding | - | 0.6568 | 65.68% |
| PPAR gamma | + | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.7548 | 75.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9684 | 96.84% |
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 | 99.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.86% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.16% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.04% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.40% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.48% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.25% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.10% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.69% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.99% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.57% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.94% | 90.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.40% | 90.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.33% | 99.15% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.84% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.10% | 99.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.21% | 97.53% |
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