Npc79836
| Internal ID | 2964b2c7-f178-4b50-b8df-03787c13efbe |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-hydroxy-8-[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3-[4-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H30O14/c28-7-15-19(32)21(34)23(36)26(40-15)17-14(30)6-5-12-18(31)13(9-38-25(12)17)10-1-3-11(4-2-10)39-27-24(37)22(35)20(33)16(8-29)41-27/h1-6,9,15-16,19-24,26-30,32-37H,7-8H2/t15?,16?,19-,20+,21+,22?,23?,24?,26+,27+/m1/s1 |
| InChI Key | GZFMKWZQYRIRBD-HHMFYXENSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O14 |
| Molecular Weight | 578.50 g/mol |
| Exact Mass | 578.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -1.80 |
| Atomic LogP (AlogP) | -2.14 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 6 |
| Npc79836 |
| Puerarin 4'-O-glucoside |
| LMPK12050011 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5736 | 57.36% |
| Caco-2 | - | 0.9280 | 92.80% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5848 | 58.48% |
| OATP2B1 inhibitior | - | 0.5562 | 55.62% |
| OATP1B1 inhibitior | + | 0.9355 | 93.55% |
| OATP1B3 inhibitior | + | 0.9434 | 94.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4881 | 48.81% |
| P-glycoprotein substrate | - | 0.9179 | 91.79% |
| CYP3A4 substrate | + | 0.6286 | 62.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8427 | 84.27% |
| CYP3A4 inhibition | - | 0.9390 | 93.90% |
| CYP2C9 inhibition | - | 0.9315 | 93.15% |
| CYP2C19 inhibition | - | 0.9047 | 90.47% |
| CYP2D6 inhibition | - | 0.9458 | 94.58% |
| CYP1A2 inhibition | - | 0.9180 | 91.80% |
| CYP2C8 inhibition | + | 0.6344 | 63.44% |
| CYP inhibitory promiscuity | - | 0.7526 | 75.26% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6848 | 68.48% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8774 | 87.74% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.5835 | 58.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4285 | 42.85% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.9132 | 91.32% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5229 | 52.29% |
| Acute Oral Toxicity (c) | IV | 0.4763 | 47.63% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.6698 | 66.98% |
| Thyroid receptor binding | + | 0.5235 | 52.35% |
| Glucocorticoid receptor binding | - | 0.5796 | 57.96% |
| Aromatase binding | - | 0.4883 | 48.83% |
| PPAR gamma | + | 0.7962 | 79.62% |
| Honey bee toxicity | - | 0.7690 | 76.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.7958 | 79.58% |
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 | 99.46% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.88% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.40% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.48% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.89% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.63% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.45% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.50% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.69% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.99% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.82% | 95.83% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.39% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.22% | 95.53% |
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