7-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one
| Internal ID | 7ff74a5b-25b5-4d39-9494-e7ff1cbb04a8 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 7-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H34O12/c1-13-21(30)26(35-3)24(33)28(38-13)40-16-7-5-15(6-8-16)19-12-37-20-11-17(9-10-18(20)23(19)32)41-29-25(34)27(36-4)22(31)14(2)39-29/h5-14,21-22,24-31,33-34H,1-4H3 |
| InChI Key | RTRRNASIAZHUPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O12 |
| Molecular Weight | 574.60 g/mol |
| Exact Mass | 574.20502652 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/420fcf00-8456-11ee-aa64-c5d6812fe769.jpg "2D Structure of 7-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8826 | 88.26% |
| Caco-2 | - | 0.7669 | 76.69% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6549 | 65.49% |
| OATP2B1 inhibitior | - | 0.8459 | 84.59% |
| OATP1B1 inhibitior | + | 0.9470 | 94.70% |
| OATP1B3 inhibitior | - | 0.3203 | 32.03% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9512 | 95.12% |
| P-glycoprotein inhibitior | + | 0.6085 | 60.85% |
| P-glycoprotein substrate | - | 0.7818 | 78.18% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8416 | 84.16% |
| CYP3A4 inhibition | - | 0.7045 | 70.45% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.8639 | 86.39% |
| CYP1A2 inhibition | - | 0.7598 | 75.98% |
| CYP2C8 inhibition | - | 0.6086 | 60.86% |
| CYP inhibitory promiscuity | + | 0.5977 | 59.77% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | - | 0.7340 | 73.40% |
| Skin corrosion | - | 0.9655 | 96.55% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5819 | 58.19% |
| Micronuclear | + | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.9404 | 94.04% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.7472 | 74.72% |
| Acute Oral Toxicity (c) | II | 0.4498 | 44.98% |
| Estrogen receptor binding | + | 0.7988 | 79.88% |
| Androgen receptor binding | + | 0.6819 | 68.19% |
| Thyroid receptor binding | + | 0.6709 | 67.09% |
| Glucocorticoid receptor binding | + | 0.7130 | 71.30% |
| Aromatase binding | + | 0.5871 | 58.71% |
| PPAR gamma | + | 0.7581 | 75.81% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9075 | 90.75% |
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 | 98.45% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.41% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.02% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.87% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 91.74% | 93.31% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.49% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.96% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.66% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.23% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.87% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.55% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.98% | 96.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.76% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.69% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.22% | 90.71% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.20% | 97.28% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 81.14% | 96.47% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.05% | 97.36% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.81% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.03% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162973117 |
| LOTUS | LTS0150407 |
| wikiData | Q104196927 |