3-[4-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
| Internal ID | 9e460ad5-6e1d-4015-b3f9-72f94660f35a |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Isoflavonoid O-glycosides |
| IUPAC Name | 3-[4-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C)O)OC)O)O)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)OC5C(C(C(C(O5)C)O)OC)O)O)O)O)O |
| InChI | InChI=1S/C28H32O13/c1-11-20(30)23(33)24(34)27(38-11)41-15-8-17(29)19-18(9-15)37-10-16(22(19)32)13-4-6-14(7-5-13)40-28-25(35)26(36-3)21(31)12(2)39-28/h4-12,20-21,23-31,33-35H,1-3H3 |
| InChI Key | AYFWOOISEFXNET-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C28H32O13 |
| Molecular Weight | 576.50 g/mol |
| Exact Mass | 576.18429107 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | 0.23 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[4-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/e8457af0-8577-11ee-a3b9-39738a8cb145.jpg "2D Structure of 3-[4-(3,5-Dihydroxy-4-methoxy-6-methyloxan-2-yl)oxyphenyl]-5-hydroxy-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7908 | 79.08% |
| Caco-2 | - | 0.8345 | 83.45% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6385 | 63.85% |
| OATP2B1 inhibitior | - | 0.8366 | 83.66% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.8712 | 87.12% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8665 | 86.65% |
| P-glycoprotein inhibitior | - | 0.4728 | 47.28% |
| P-glycoprotein substrate | - | 0.7137 | 71.37% |
| CYP3A4 substrate | + | 0.6390 | 63.90% |
| CYP2C9 substrate | - | 0.6986 | 69.86% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.7793 | 77.93% |
| CYP2C9 inhibition | - | 0.9748 | 97.48% |
| CYP2C19 inhibition | - | 0.9206 | 92.06% |
| CYP2D6 inhibition | - | 0.9240 | 92.40% |
| CYP1A2 inhibition | - | 0.7894 | 78.94% |
| CYP2C8 inhibition | + | 0.6337 | 63.37% |
| CYP inhibitory promiscuity | - | 0.6067 | 60.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5397 | 53.97% |
| Eye corrosion | - | 0.9858 | 98.58% |
| Eye irritation | - | 0.9044 | 90.44% |
| Skin irritation | - | 0.7365 | 73.65% |
| Skin corrosion | - | 0.9558 | 95.58% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9317 | 93.17% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6999 | 69.99% |
| Acute Oral Toxicity (c) | II | 0.4554 | 45.54% |
| Estrogen receptor binding | + | 0.7691 | 76.91% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | + | 0.6467 | 64.67% |
| Glucocorticoid receptor binding | + | 0.6873 | 68.73% |
| Aromatase binding | + | 0.6034 | 60.34% |
| PPAR gamma | + | 0.7371 | 73.71% |
| Honey bee toxicity | - | 0.7698 | 76.98% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9209 | 92.09% |
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 | 98.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.71% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.28% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.11% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.39% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.43% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.20% | 97.36% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.06% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.54% | 97.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.24% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.23% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 86.06% | 95.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.31% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.20% | 90.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.84% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 83.13% | 97.28% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.18% | 99.23% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.04% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815981 |
| LOTUS | LTS0095462 |
| wikiData | Q103816540 |