7,3'-Dihydroxy-5,4'-dimethoxy-4-phenylcoumarin
| Internal ID | c41bf4f2-4af4-4bd3-8436-0c73b5f176e7 |
| Taxonomy | Phenylpropanoids and polyketides > Neoflavonoids > Neoflavones |
| IUPAC Name | 7-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O6/c1-21-13-4-3-9(5-12(13)19)11-8-16(20)23-15-7-10(18)6-14(22-2)17(11)15/h3-8,18-19H,1-2H3 |
| InChI Key | XPCAYUFAARQBKK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C17H14O6 |
| Molecular Weight | 314.29 g/mol |
| Exact Mass | 314.07903816 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 7-hydroxy-4-(3-hydroxy-4-methoxyphenyl)-5-methoxychromen-2-one |
| RefChem:105500 |
| 91780-05-1 |
| SCHEMBL29367989 |
| CHEBI:177999 |
| LMPK12100038 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9547 | 95.47% |
| Caco-2 | + | 0.8433 | 84.33% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7964 | 79.64% |
| OATP2B1 inhibitior | + | 0.5528 | 55.28% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9090 | 90.90% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.4773 | 47.73% |
| P-glycoprotein inhibitior | - | 0.4917 | 49.17% |
| P-glycoprotein substrate | - | 0.8094 | 80.94% |
| CYP3A4 substrate | + | 0.5226 | 52.26% |
| CYP2C9 substrate | - | 0.8431 | 84.31% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.7946 | 79.46% |
| CYP2C9 inhibition | + | 0.5806 | 58.06% |
| CYP2C19 inhibition | + | 0.5248 | 52.48% |
| CYP2D6 inhibition | - | 0.8408 | 84.08% |
| CYP1A2 inhibition | + | 0.5258 | 52.58% |
| CYP2C8 inhibition | + | 0.8669 | 86.69% |
| CYP inhibitory promiscuity | + | 0.5983 | 59.83% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.9797 | 97.97% |
| Eye irritation | + | 0.8322 | 83.22% |
| Skin irritation | - | 0.6720 | 67.20% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7108 | 71.08% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9551 | 95.51% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5519 | 55.19% |
| Acute Oral Toxicity (c) | II | 0.4909 | 49.09% |
| Estrogen receptor binding | + | 0.8920 | 89.20% |
| Androgen receptor binding | + | 0.8608 | 86.08% |
| Thyroid receptor binding | + | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.8998 | 89.98% |
| Aromatase binding | + | 0.8681 | 86.81% |
| PPAR gamma | + | 0.7358 | 73.58% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5549 | 55.49% |
| Fish aquatic toxicity | + | 0.9366 | 93.66% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.46% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.16% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.15% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.02% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.40% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.38% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.04% | 91.49% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.49% | 95.53% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 88.38% | 95.78% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.24% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.01% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.66% | 80.78% |
| CHEMBL5903 | Q04771 | Activin receptor type-1 | 85.33% | 89.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.86% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 82.67% | 90.20% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 80.58% | 98.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.42% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.30% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10358251 |
| LOTUS | LTS0238325 |
| wikiData | Q105338144 |