3,5,6,7-Tetrahydroxy-2-(4-methoxyphenyl)-8-methylchromen-4-one
| Internal ID | bad00637-5e3b-4e81-8030-690f2c1f4547 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 3,5,6,7-tetrahydroxy-2-(4-methoxyphenyl)-8-methylchromen-4-one |
| SMILES (Canonical) | CC1=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O)O |
| SMILES (Isomeric) | CC1=C(C(=C(C2=C1OC(=C(C2=O)O)C3=CC=C(C=C3)OC)O)O)O |
| InChI | InChI=1S/C17H14O7/c1-7-11(18)14(21)12(19)10-13(20)15(22)17(24-16(7)10)8-3-5-9(23-2)6-4-8/h3-6,18-19,21-22H,1-2H3 |
| InChI Key | HDOYYMAPOUSCHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8965 | 89.65% |
| Caco-2 | - | 0.6323 | 63.23% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6457 | 64.57% |
| OATP2B1 inhibitior | - | 0.5513 | 55.13% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9828 | 98.28% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6046 | 60.46% |
| P-glycoprotein inhibitior | - | 0.8001 | 80.01% |
| P-glycoprotein substrate | - | 0.8646 | 86.46% |
| CYP3A4 substrate | + | 0.5632 | 56.32% |
| CYP2C9 substrate | - | 0.6600 | 66.00% |
| CYP2D6 substrate | - | 0.8464 | 84.64% |
| CYP3A4 inhibition | + | 0.6914 | 69.14% |
| CYP2C9 inhibition | - | 0.8489 | 84.89% |
| CYP2C19 inhibition | - | 0.6694 | 66.94% |
| CYP2D6 inhibition | - | 0.8174 | 81.74% |
| CYP1A2 inhibition | + | 0.8416 | 84.16% |
| CYP2C8 inhibition | + | 0.5583 | 55.83% |
| CYP inhibitory promiscuity | + | 0.6916 | 69.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9801 | 98.01% |
| Eye irritation | - | 0.6517 | 65.17% |
| Skin irritation | - | 0.6619 | 66.19% |
| Skin corrosion | - | 0.9271 | 92.71% |
| Ames mutagenesis | + | 0.6463 | 64.63% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6767 | 67.67% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.9068 | 90.68% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.9340 | 93.40% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | + | 0.6431 | 64.31% |
| Glucocorticoid receptor binding | + | 0.8506 | 85.06% |
| Aromatase binding | + | 0.8697 | 86.97% |
| PPAR gamma | + | 0.8499 | 84.99% |
| Honey bee toxicity | - | 0.8813 | 88.13% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8835 | 88.35% |
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 |
|---|---|---|---|---|
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.93% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.91% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.67% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.63% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.60% | 99.15% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.25% | 81.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.18% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.77% | 93.65% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.63% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.05% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 82.40% | 94.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.02% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.72% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.67% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.40% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.14% | 90.00% |
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 | 163004060 |
| LOTUS | LTS0269964 |
| wikiData | Q105026473 |