3-[(3,4-Dihydroxyphenyl)methylidene]-7-methoxychromen-4-one
| Internal ID | 29fb9f38-632c-425f-bed6-5931487c0127 |
| Taxonomy | Phenylpropanoids and polyketides > Homoisoflavonoids |
| IUPAC Name | 3-[(3,4-dihydroxyphenyl)methylidene]-7-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O5/c1-21-12-3-4-13-16(8-12)22-9-11(17(13)20)6-10-2-5-14(18)15(19)7-10/h2-8,18-19H,9H2,1H3 |
| InChI Key | PJPVPNNIOZGDFS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H14O5 |
| Molecular Weight | 298.29 g/mol |
| Exact Mass | 298.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.77 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Spectrum2_000292 |
| Spectrum3_001885 |
| KBio3_002893 |
![2D Structure of 3-[(3,4-Dihydroxyphenyl)methylidene]-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/3-34-dihydroxyphenylmethylidene-7-methoxychromen-4-one.jpg "2D Structure of 3-[(3,4-Dihydroxyphenyl)methylidene]-7-methoxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9725 | 97.25% |
| Caco-2 | + | 0.8372 | 83.72% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7105 | 71.05% |
| OATP2B1 inhibitior | + | 0.5615 | 56.15% |
| OATP1B1 inhibitior | + | 0.9593 | 95.93% |
| OATP1B3 inhibitior | + | 0.9873 | 98.73% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6282 | 62.82% |
| P-glycoprotein inhibitior | - | 0.7795 | 77.95% |
| P-glycoprotein substrate | - | 0.9392 | 93.92% |
| CYP3A4 substrate | + | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7680 | 76.80% |
| CYP3A4 inhibition | - | 0.6051 | 60.51% |
| CYP2C9 inhibition | + | 0.5983 | 59.83% |
| CYP2C19 inhibition | + | 0.8379 | 83.79% |
| CYP2D6 inhibition | - | 0.7485 | 74.85% |
| CYP1A2 inhibition | + | 0.9435 | 94.35% |
| CYP2C8 inhibition | - | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | + | 0.8157 | 81.57% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6596 | 65.96% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | + | 0.8633 | 86.33% |
| Skin irritation | - | 0.7092 | 70.92% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8621 | 86.21% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5784 | 57.84% |
| skin sensitisation | - | 0.7782 | 77.82% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5619 | 56.19% |
| Acute Oral Toxicity (c) | III | 0.6429 | 64.29% |
| Estrogen receptor binding | + | 0.9120 | 91.20% |
| Androgen receptor binding | + | 0.9165 | 91.65% |
| Thyroid receptor binding | + | 0.6691 | 66.91% |
| Glucocorticoid receptor binding | + | 0.8158 | 81.58% |
| Aromatase binding | + | 0.7009 | 70.09% |
| PPAR gamma | + | 0.7337 | 73.37% |
| Honey bee toxicity | - | 0.8400 | 84.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9509 | 95.09% |
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 | 99.51% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.74% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.52% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 95.40% | 96.12% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.55% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.94% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.59% | 99.15% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.32% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.08% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.31% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.34% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.31% | 100.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 86.02% | 80.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.51% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.60% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.44% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 80.14% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6710767 |
| LOTUS | LTS0021917 |
| wikiData | Q105210092 |