Primflaside
| Internal ID | 02c7f207-148c-4f9e-9e08-d7eacabdc9f5 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H36O20/c32-6-16-20(40)28(51-29-23(43)19(39)14(38)8-45-29)31(47-16)49-26-17(7-33)48-30(24(44)22(26)42)50-27-21(41)18-13(37)4-10(34)5-15(18)46-25(27)9-1-2-11(35)12(36)3-9/h1-5,14,16-17,19-20,22-24,26,28-40,42-44H,6-8H2/t14-,16-,17?,19?,20+,22?,23?,24+,26+,28?,29-,30-,31-/m0/s1 |
| InChI Key | AYMOCTZRRTZPKB-KFPKLWJASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H36O20 |
| Molecular Weight | 728.60 g/mol |
| Exact Mass | 728.17999353 g/mol |
| Topological Polar Surface Area (TPSA) | 324.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -3.61 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 9 |
| CHEBI:190091 |
| LMPK12112205 |
| 3-[(2S,3R,5S)-3,4-dihydroxy-5-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxolan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6369 | 63.69% |
| Caco-2 | - | 0.9064 | 90.64% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5979 | 59.79% |
| OATP2B1 inhibitior | - | 0.5707 | 57.07% |
| OATP1B1 inhibitior | + | 0.9075 | 90.75% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7030 | 70.30% |
| P-glycoprotein inhibitior | - | 0.4856 | 48.56% |
| P-glycoprotein substrate | - | 0.5482 | 54.82% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 0.6709 | 67.09% |
| CYP2D6 substrate | - | 0.8582 | 85.82% |
| CYP3A4 inhibition | - | 0.8728 | 87.28% |
| CYP2C9 inhibition | - | 0.9368 | 93.68% |
| CYP2C19 inhibition | - | 0.8851 | 88.51% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8992 | 89.92% |
| CYP2C8 inhibition | + | 0.8344 | 83.44% |
| CYP inhibitory promiscuity | - | 0.7531 | 75.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6124 | 61.24% |
| Eye corrosion | - | 0.9935 | 99.35% |
| Eye irritation | - | 0.8950 | 89.50% |
| Skin irritation | - | 0.8157 | 81.57% |
| Skin corrosion | - | 0.9593 | 95.93% |
| Ames mutagenesis | + | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3828 | 38.28% |
| Micronuclear | + | 0.6733 | 67.33% |
| Hepatotoxicity | - | 0.5870 | 58.70% |
| skin sensitisation | - | 0.8860 | 88.60% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.9440 | 94.40% |
| Acute Oral Toxicity (c) | III | 0.5932 | 59.32% |
| Estrogen receptor binding | + | 0.7692 | 76.92% |
| Androgen receptor binding | + | 0.6850 | 68.50% |
| Thyroid receptor binding | - | 0.5150 | 51.50% |
| Glucocorticoid receptor binding | - | 0.5274 | 52.74% |
| Aromatase binding | + | 0.6210 | 62.10% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.6465 | 64.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.7875 | 78.75% |
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 | 99.78% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.52% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.55% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.26% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.69% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.42% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.13% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.96% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.41% | 86.92% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.80% | 95.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.49% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.36% | 95.83% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.90% | 95.78% |
| CHEMBL3194 | P02766 | Transthyretin | 83.81% | 90.71% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 83.63% | 80.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.11% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.84% | 99.17% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.58% | 95.53% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.20% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259249 |
| LOTUS | LTS0116895 |
| wikiData | Q104921230 |