2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate luteolin-7-olate(1-)
| Internal ID | 80611862-d0a3-49d4-b33c-e67b83db2066 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenolate |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-] |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)[O-] |
| InChI | InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H/p-1 |
| InChI Key | IQPNAANSBPBGFQ-UHFFFAOYSA-M |
| Popularity | 6 references in papers |
| Molecular Formula | C15H9O6- |
| Molecular Weight | 285.23 g/mol |
| Exact Mass | 285.03991300 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.65 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| luteolin-7-olate |
| luteolin-7-olate anion |
| CHEBI:57545 |
| Q27124769 |
| 4-(5,7-dihydroxy-4-oxochromen-2-yl)-2-hydroxyphenolate |
| 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-olate |
| 2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-1-benzopyran-7-olate |
| 2-(3,4-Dihydroxyphenyl)-5-hydroxy-7-oxylato-4H-1-benzopyran-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8545 | 85.45% |
| Caco-2 | + | 0.7457 | 74.57% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4993 | 49.93% |
| OATP2B1 inhibitior | + | 0.5053 | 50.53% |
| OATP1B1 inhibitior | + | 0.9319 | 93.19% |
| OATP1B3 inhibitior | - | 0.5584 | 55.84% |
| MATE1 inhibitior | - | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8342 | 83.42% |
| P-glycoprotein inhibitior | - | 0.9249 | 92.49% |
| P-glycoprotein substrate | - | 0.8914 | 89.14% |
| CYP3A4 substrate | - | 0.5241 | 52.41% |
| CYP2C9 substrate | - | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8633 | 86.33% |
| CYP3A4 inhibition | + | 0.6685 | 66.85% |
| CYP2C9 inhibition | + | 0.8385 | 83.85% |
| CYP2C19 inhibition | + | 0.5928 | 59.28% |
| CYP2D6 inhibition | - | 0.8937 | 89.37% |
| CYP1A2 inhibition | + | 0.8760 | 87.60% |
| CYP2C8 inhibition | + | 0.7681 | 76.81% |
| CYP inhibitory promiscuity | + | 0.6876 | 68.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | + | 0.9781 | 97.81% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9521 | 95.21% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8797 | 87.97% |
| Micronuclear | + | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8042 | 80.42% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7067 | 70.67% |
| Acute Oral Toxicity (c) | II | 0.5783 | 57.83% |
| Estrogen receptor binding | + | 0.8691 | 86.91% |
| Androgen receptor binding | + | 0.9020 | 90.20% |
| Thyroid receptor binding | + | 0.6411 | 64.11% |
| Glucocorticoid receptor binding | + | 0.9141 | 91.41% |
| Aromatase binding | + | 0.8547 | 85.47% |
| PPAR gamma | + | 0.9000 | 90.00% |
| Honey bee toxicity | - | 0.8184 | 81.84% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8965 | 89.65% |
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 | 97.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.49% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 94.16% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.79% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.85% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.51% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.06% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 88.07% | 92.51% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.57% | 94.45% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.99% | 83.57% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.95% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.55% | 96.12% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 83.65% | 91.38% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 83.05% | 92.29% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.23% | 91.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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