Luteolin-5-O-b-D-glucopyranoside
| Internal ID | 92f074b9-f9c6-462d-a98a-daaaa8206bb2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(O2)C=C(C=C3OC4C(C(C(C(O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-15-5-9(23)4-14-17(15)12(26)6-13(30-14)8-1-2-10(24)11(25)3-8/h1-6,16,18-25,27-29H,7H2 |
| InChI Key | KBGKQZVCLWKUDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -0.24 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 4 |
| PD164893 |
| FT-0697969 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.9307 | 93.07% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5933 | 59.33% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6887 | 68.87% |
| P-glycoprotein inhibitior | - | 0.7450 | 74.50% |
| P-glycoprotein substrate | - | 0.8155 | 81.55% |
| CYP3A4 substrate | + | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.7449 | 74.49% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.8464 | 84.64% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5090 | 50.90% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | - | 0.8321 | 83.21% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7019 | 70.19% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.7242 | 72.42% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.5632 | 56.32% |
| Glucocorticoid receptor binding | + | 0.6878 | 68.78% |
| Aromatase binding | + | 0.5414 | 54.14% |
| PPAR gamma | + | 0.7568 | 75.68% |
| Honey bee toxicity | - | 0.6598 | 65.98% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6599 | 65.99% |
| Fish aquatic toxicity | + | 0.8218 | 82.18% |
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 | 99.49% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 95.84% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.27% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 94.07% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.75% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.64% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.33% | 91.49% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.79% | 86.92% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 89.72% | 95.78% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 89.27% | 94.45% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.66% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.94% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.07% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.18% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.10% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.94% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.37% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.45% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15559460 |
| NPASS | NPC106033 |
| LOTUS | LTS0181760 |
| wikiData | Q104392809 |