5,3'-Dihydroxy-7,8,2'-trimethoxyisoflavone
| Internal ID | a5951dbd-19c4-4726-bd95-b9ac45b1c7b6 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids > 7-O-methylisoflavones |
| IUPAC Name | 5-hydroxy-3-(3-hydroxy-2-methoxyphenyl)-7,8-dimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-22-13-7-12(20)14-15(21)10(8-25-18(14)17(13)24-3)9-5-4-6-11(19)16(9)23-2/h4-8,19-20H,1-3H3 |
| InChI Key | HTEIWRHFLLWBPH-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H16O7 |
| Molecular Weight | 344.30 g/mol |
| Exact Mass | 344.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 94.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| LMPK12050426 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.7314 | 73.14% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7124 | 71.24% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein inhibitior | + | 0.7407 | 74.07% |
| P-glycoprotein substrate | - | 0.8831 | 88.31% |
| CYP3A4 substrate | + | 0.5508 | 55.08% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.7237 | 72.37% |
| CYP2C9 inhibition | - | 0.6863 | 68.63% |
| CYP2C19 inhibition | + | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | + | 0.8642 | 86.42% |
| CYP2C8 inhibition | + | 0.5464 | 54.64% |
| CYP inhibitory promiscuity | + | 0.7231 | 72.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.8521 | 85.21% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6631 | 66.31% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5182 | 51.82% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.8934 | 89.34% |
| Androgen receptor binding | + | 0.6557 | 65.57% |
| Thyroid receptor binding | + | 0.7187 | 71.87% |
| Glucocorticoid receptor binding | + | 0.8784 | 87.84% |
| Aromatase binding | + | 0.7363 | 73.63% |
| PPAR gamma | + | 0.7514 | 75.14% |
| Honey bee toxicity | - | 0.8971 | 89.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8969 | 89.69% |
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 | 97.22% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.86% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.58% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.29% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.60% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.13% | 89.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 87.13% | 80.78% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.55% | 92.98% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.31% | 99.15% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.90% | 94.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.73% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.35% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.35% | 94.73% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.51% | 90.20% |
| CHEMBL3194 | P02766 | Transthyretin | 82.99% | 90.71% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.38% | 94.03% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.07% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14630599 |
| LOTUS | LTS0167852 |
| wikiData | Q105033394 |