3',5'-di-O-methyltricetin(1-)
| Internal ID | 917924a3-81ae-496f-94a3-940b76b5d5fa |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 3-O-methylated flavonoids |
| IUPAC Name | 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2,6-dimethoxyphenolate |
| SMILES (Canonical) | COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1[O-])OC)C2=CC(=O)C3=C(C=C(C=C3O2)O)O |
| InChI | InChI=1S/C17H14O7/c1-22-14-3-8(4-15(23-2)17(14)21)12-7-11(20)16-10(19)5-9(18)6-13(16)24-12/h3-7,18-19,21H,1-2H3/p-1 |
| InChI Key | HRGUSFBJBOKSML-UHFFFAOYSA-M |
| Popularity | 4 references in papers |
| Molecular Formula | C17H13O7- |
| Molecular Weight | 329.28 g/mol |
| Exact Mass | 329.06612775 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3',5'-di-O-methyltricetin |
| CHEBI:60016 |
| Q27127025 |
| 5-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-oxo-4H-chromen-7-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8224 | 82.24% |
| Caco-2 | + | 0.7709 | 77.09% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5425 | 54.25% |
| OATP2B1 inhibitior | - | 0.5591 | 55.91% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.8840 | 88.40% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7018 | 70.18% |
| P-glycoprotein inhibitior | + | 0.7056 | 70.56% |
| P-glycoprotein substrate | - | 0.7907 | 79.07% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | - | 0.6196 | 61.96% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | + | 0.7102 | 71.02% |
| CYP2C9 inhibition | + | 0.5461 | 54.61% |
| CYP2C19 inhibition | + | 0.7687 | 76.87% |
| CYP2D6 inhibition | - | 0.6451 | 64.51% |
| CYP1A2 inhibition | + | 0.8234 | 82.34% |
| CYP2C8 inhibition | + | 0.6561 | 65.61% |
| CYP inhibitory promiscuity | + | 0.7820 | 78.20% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6502 | 65.02% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | + | 0.8092 | 80.92% |
| Skin irritation | - | 0.6680 | 66.80% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7646 | 76.46% |
| Micronuclear | + | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.9217 | 92.17% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6193 | 61.93% |
| Acute Oral Toxicity (c) | III | 0.5948 | 59.48% |
| Estrogen receptor binding | + | 0.9173 | 91.73% |
| Androgen receptor binding | + | 0.7793 | 77.93% |
| Thyroid receptor binding | + | 0.6006 | 60.06% |
| Glucocorticoid receptor binding | + | 0.8817 | 88.17% |
| Aromatase binding | + | 0.7614 | 76.14% |
| PPAR gamma | + | 0.8368 | 83.68% |
| Honey bee toxicity | - | 0.8063 | 80.63% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6349 | 63.49% |
| Fish aquatic toxicity | + | 0.8640 | 86.40% |
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 | 96.68% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.78% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 94.44% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.48% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.57% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.59% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.09% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.87% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.80% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.40% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.86% | 98.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.93% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.59% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.49% | 90.00% |
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