6-O-methyl-7-O-alpha-rhamnopyranosyldaidzein
| Internal ID | dcff5e36-6bb1-4b58-b578-ad486a664faa |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=C(C=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)OC)O)O)O |
| SMILES (Isomeric) | C[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)O)O)O |
| InChI | InChI=1S/C22H22O9/c1-10-18(24)20(26)21(27)22(30-10)31-17-8-15-13(7-16(17)28-2)19(25)14(9-29-15)11-3-5-12(23)6-4-11/h3-10,18,20-24,26-27H,1-2H3/t10-,18-,20+,21+,22-/m0/s1 |
| InChI Key | NOXWYBLOGTVDPC-GGJBVRJYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H22O9 |
| Molecular Weight | 430.40 g/mol |
| Exact Mass | 430.12638228 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 1.38 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL4076679 |
| ACon1_000408 |
| NCGC00169105-01 |
| 6-O-methyl-7-O-alpha-rhamnopyranosyldaidzein |
| BRD-K57012334-001-01-7 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7980 | 79.80% |
| Caco-2 | - | 0.7117 | 71.17% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6676 | 66.76% |
| OATP2B1 inhibitior | - | 0.6988 | 69.88% |
| OATP1B1 inhibitior | + | 0.9193 | 91.93% |
| OATP1B3 inhibitior | + | 0.9220 | 92.20% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8682 | 86.82% |
| P-glycoprotein inhibitior | - | 0.5400 | 54.00% |
| P-glycoprotein substrate | - | 0.6160 | 61.60% |
| CYP3A4 substrate | + | 0.6319 | 63.19% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8340 | 83.40% |
| CYP3A4 inhibition | - | 0.6056 | 60.56% |
| CYP2C9 inhibition | - | 0.9236 | 92.36% |
| CYP2C19 inhibition | - | 0.8201 | 82.01% |
| CYP2D6 inhibition | - | 0.8906 | 89.06% |
| CYP1A2 inhibition | - | 0.7268 | 72.68% |
| CYP2C8 inhibition | + | 0.7049 | 70.49% |
| CYP inhibitory promiscuity | - | 0.5508 | 55.08% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9269 | 92.69% |
| Skin irritation | - | 0.6906 | 69.06% |
| Skin corrosion | - | 0.9434 | 94.34% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5397 | 53.97% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.9206 | 92.06% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7316 | 73.16% |
| Acute Oral Toxicity (c) | III | 0.4825 | 48.25% |
| Estrogen receptor binding | + | 0.7624 | 76.24% |
| Androgen receptor binding | + | 0.7300 | 73.00% |
| Thyroid receptor binding | + | 0.6526 | 65.26% |
| Glucocorticoid receptor binding | + | 0.7784 | 77.84% |
| Aromatase binding | + | 0.5370 | 53.70% |
| PPAR gamma | + | 0.7222 | 72.22% |
| Honey bee toxicity | - | 0.7990 | 79.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5451 | 54.51% |
| Fish aquatic toxicity | + | 0.9150 | 91.50% |
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 | 98.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.42% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.02% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.91% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.25% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.83% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.34% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.27% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.73% | 92.94% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.11% | 95.78% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.80% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.68% | 90.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.08% | 98.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.78% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.54% | 85.14% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.32% | 96.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.69% | 99.23% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.94% | 95.53% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 81.69% | 97.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.82% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.74% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 23928115 |
| LOTUS | LTS0141487 |
| wikiData | Q77420520 |