glycitein 7-O-beta-D-(2'',4'',6''-O-triacetyl)glucopyranoside
| Internal ID | 061355ea-3d7e-4bbf-8a50-b7545f8d6ac5 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)OC(=O)C)O)OC(=O)C |
| InChI | InChI=1S/C28H28O13/c1-13(29)36-12-23-26(38-14(2)30)25(34)27(39-15(3)31)28(41-23)40-22-10-20-18(9-21(22)35-4)24(33)19(11-37-20)16-5-7-17(32)8-6-16/h5-11,23,25-28,32,34H,12H2,1-4H3/t23-,25+,26-,27-,28-/m1/s1 |
| InChI Key | AAOWDCXVOOKARC-BYUBTRPSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H28O13 |
| Molecular Weight | 572.50 g/mol |
| Exact Mass | 572.15299094 g/mol |
| Topological Polar Surface Area (TPSA) | 173.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| CHEBI:85132 |
| Q27158348 |
| [(2R,3S,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-[3-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| 3-(4-hydroxyphenyl)-6-methoxy-4-oxo-4H-chromen-7-yl 2,4,6-tri-O-acetyl-beta-D-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8412 | 84.12% |
| Caco-2 | - | 0.7915 | 79.15% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7809 | 78.09% |
| OATP2B1 inhibitior | - | 0.7108 | 71.08% |
| OATP1B1 inhibitior | + | 0.8704 | 87.04% |
| OATP1B3 inhibitior | - | 0.3448 | 34.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.8682 | 86.82% |
| P-glycoprotein substrate | - | 0.5697 | 56.97% |
| CYP3A4 substrate | + | 0.6811 | 68.11% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | - | 0.8630 | 86.30% |
| CYP3A4 inhibition | - | 0.9535 | 95.35% |
| CYP2C9 inhibition | - | 0.7573 | 75.73% |
| CYP2C19 inhibition | - | 0.9250 | 92.50% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.9402 | 94.02% |
| CYP2C8 inhibition | + | 0.7253 | 72.53% |
| CYP inhibitory promiscuity | - | 0.6719 | 67.19% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6908 | 69.08% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9057 | 90.57% |
| Skin irritation | - | 0.8565 | 85.65% |
| Skin corrosion | - | 0.9689 | 96.89% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3974 | 39.74% |
| Micronuclear | + | 0.5892 | 58.92% |
| Hepatotoxicity | - | 0.5226 | 52.26% |
| skin sensitisation | - | 0.9394 | 93.94% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7600 | 76.00% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | + | 0.7838 | 78.38% |
| Thyroid receptor binding | + | 0.5437 | 54.37% |
| Glucocorticoid receptor binding | + | 0.7965 | 79.65% |
| Aromatase binding | + | 0.5179 | 51.79% |
| PPAR gamma | + | 0.7561 | 75.61% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5649 | 56.49% |
| Fish aquatic toxicity | + | 0.9388 | 93.88% |
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 | 98.20% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.84% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.67% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.15% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.48% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.00% | 95.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.38% | 94.75% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 87.14% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.02% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.51% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.91% | 91.19% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.46% | 96.21% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.46% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.76% | 94.73% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.43% | 97.28% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.07% | 99.23% |
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