Laricitrin 3-O-glucoside
| Internal ID | ada109b1-860c-41fc-95f6-062dfe67503e |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C22H22O13/c1-32-12-3-7(2-10(26)15(12)27)20-21(17(29)14-9(25)4-8(24)5-11(14)33-20)35-22-19(31)18(30)16(28)13(6-23)34-22/h2-5,13,16,18-19,22-28,30-31H,6H2,1H3/t13-,16-,18+,19-,22+/m1/s1 |
| InChI Key | ODXINVOINFDDDD-CLXWZIMCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H22O13 |
| Molecular Weight | 494.40 g/mol |
| Exact Mass | 494.10604075 g/mol |
| Topological Polar Surface Area (TPSA) | 216.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.53 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 5 |
| 39986-90-8 |
| Laricitrin 3-glucoside |
| 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| DTXSID301314263 |
| HY-N7904 |
| AKOS040761970 |
| CS-0138780 |
| 4',5,5',7-tetrahydroxy-3'-methoxyflavonol 3-O-beta-d-glucopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4855 | 48.55% |
| Caco-2 | - | 0.8816 | 88.16% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6190 | 61.90% |
| OATP2B1 inhibitior | + | 0.5871 | 58.71% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9740 | 97.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6311 | 63.11% |
| P-glycoprotein inhibitior | - | 0.5853 | 58.53% |
| P-glycoprotein substrate | - | 0.5599 | 55.99% |
| CYP3A4 substrate | + | 0.6281 | 62.81% |
| CYP2C9 substrate | - | 0.8415 | 84.15% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9173 | 91.73% |
| CYP2D6 inhibition | - | 0.9514 | 95.14% |
| CYP1A2 inhibition | - | 0.9045 | 90.45% |
| CYP2C8 inhibition | + | 0.8252 | 82.52% |
| CYP inhibitory promiscuity | - | 0.7292 | 72.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6890 | 68.90% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8378 | 83.78% |
| Skin irritation | - | 0.8153 | 81.53% |
| Skin corrosion | - | 0.9600 | 96.00% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5688 | 56.88% |
| Micronuclear | + | 0.6633 | 66.33% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9373 | 93.73% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7777 | 77.77% |
| Acute Oral Toxicity (c) | III | 0.6624 | 66.24% |
| Estrogen receptor binding | + | 0.8370 | 83.70% |
| Androgen receptor binding | + | 0.6475 | 64.75% |
| Thyroid receptor binding | - | 0.5612 | 56.12% |
| Glucocorticoid receptor binding | + | 0.7869 | 78.69% |
| Aromatase binding | + | 0.5860 | 58.60% |
| PPAR gamma | + | 0.6809 | 68.09% |
| Honey bee toxicity | - | 0.7934 | 79.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.7079 | 70.79% |
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 | 99.44% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.40% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.24% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.32% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.26% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.39% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.05% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 90.43% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.31% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.53% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 87.28% | 90.71% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 86.53% | 91.67% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.54% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.46% | 92.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.94% | 86.92% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.38% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.60% | 97.36% |
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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| PubChem | 101682256 |
| NPASS | NPC54653 |
| LOTUS | LTS0248771 |
| wikiData | Q105008863 |