4-(3,4-Dihydroxyphenyl)-5,7,8-trimethoxychromen-2-one
| Internal ID | b41fdac6-42e8-4311-afae-af4b78228f6b |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | 4-(3,4-dihydroxyphenyl)-5,7,8-trimethoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O7/c1-22-13-8-14(23-2)17(24-3)18-16(13)10(7-15(21)25-18)9-4-5-11(19)12(20)6-9/h4-8,19-20H,1-3H3 |
| InChI Key | TVFPDKMJCGPQST-UHFFFAOYSA-N |
| Popularity | 2 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 | 2.30 |
| Atomic LogP (AlogP) | 2.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9105 | 91.05% |
| Caco-2 | + | 0.7633 | 76.33% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7609 | 76.09% |
| OATP2B1 inhibitior | - | 0.7138 | 71.38% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6916 | 69.16% |
| P-glycoprotein inhibitior | - | 0.4899 | 48.99% |
| P-glycoprotein substrate | - | 0.8866 | 88.66% |
| CYP3A4 substrate | + | 0.5064 | 50.64% |
| CYP2C9 substrate | - | 0.8321 | 83.21% |
| CYP2D6 substrate | - | 0.8219 | 82.19% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | - | 0.9510 | 95.10% |
| CYP2C19 inhibition | - | 0.8946 | 89.46% |
| CYP2D6 inhibition | - | 0.9455 | 94.55% |
| CYP1A2 inhibition | + | 0.5155 | 51.55% |
| CYP2C8 inhibition | + | 0.8065 | 80.65% |
| CYP inhibitory promiscuity | - | 0.6577 | 65.77% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5734 | 57.34% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | + | 0.7623 | 76.23% |
| Skin irritation | - | 0.7432 | 74.32% |
| Skin corrosion | - | 0.9694 | 96.94% |
| Ames mutagenesis | + | 0.5136 | 51.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5749 | 57.49% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9522 | 95.22% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7505 | 75.05% |
| Acute Oral Toxicity (c) | II | 0.5411 | 54.11% |
| Estrogen receptor binding | + | 0.7606 | 76.06% |
| Androgen receptor binding | + | 0.8707 | 87.07% |
| Thyroid receptor binding | + | 0.6984 | 69.84% |
| Glucocorticoid receptor binding | + | 0.8425 | 84.25% |
| Aromatase binding | + | 0.5538 | 55.38% |
| PPAR gamma | + | 0.7648 | 76.48% |
| Honey bee toxicity | - | 0.8070 | 80.70% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.9498 | 94.98% |
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 | 97.63% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 94.30% | 80.78% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.20% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.31% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.30% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.60% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.96% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 87.90% | 98.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.76% | 85.14% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 85.95% | 95.53% |
| CHEMBL3194 | P02766 | Transthyretin | 84.81% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.23% | 99.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.12% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.82% | 96.09% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.55% | 97.28% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.48% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.08% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10043096 |
| LOTUS | LTS0122420 |
| wikiData | Q105265255 |