Faratroside
| Internal ID | 387f486d-1020-46d3-ac52-7a99310482e7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | [(3S,4R,6R)-6-[[(3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-5-hydroxy-2-methyl-4-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H42O22/c1-10-29(52-11(2)37)32(57-34-26(47)24(45)21(42)18(8-36)54-34)28(49)33(51-10)50-9-19-22(43)25(46)27(48)35(55-19)56-31-23(44)20-16(41)6-13(38)7-17(20)53-30(31)12-3-4-14(39)15(40)5-12/h3-7,10,18-19,21-22,24-29,32-36,38-43,45-49H,8-9H2,1-2H3/t10?,18?,19?,21-,22+,24?,25?,26?,27?,28?,29+,32-,33-,34+,35+/m1/s1 |
| InChI Key | PMLJRPCEHQGZDC-XFNHRYJYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H42O22 |
| Molecular Weight | 814.70 g/mol |
| Exact Mass | 814.21677296 g/mol |
| Topological Polar Surface Area (TPSA) | 351.00 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -3.29 |
| H-Bond Acceptor | 22 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 10 |
| LMPK12112081 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6486 | 64.86% |
| Caco-2 | - | 0.8871 | 88.71% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.6330 | 63.30% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.8701 | 87.01% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5302 | 53.02% |
| P-glycoprotein inhibitior | + | 0.6444 | 64.44% |
| P-glycoprotein substrate | + | 0.6001 | 60.01% |
| CYP3A4 substrate | + | 0.6941 | 69.41% |
| CYP2C9 substrate | + | 0.5402 | 54.02% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.9383 | 93.83% |
| CYP2C9 inhibition | - | 0.9061 | 90.61% |
| CYP2C19 inhibition | - | 0.9266 | 92.66% |
| CYP2D6 inhibition | - | 0.9721 | 97.21% |
| CYP1A2 inhibition | - | 0.9177 | 91.77% |
| CYP2C8 inhibition | + | 0.8298 | 82.98% |
| CYP inhibitory promiscuity | - | 0.8191 | 81.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7163 | 71.63% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9066 | 90.66% |
| Skin irritation | - | 0.8626 | 86.26% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3961 | 39.61% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | + | 0.5304 | 53.04% |
| skin sensitisation | - | 0.9303 | 93.03% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7899 | 78.99% |
| Acute Oral Toxicity (c) | III | 0.5740 | 57.40% |
| Estrogen receptor binding | + | 0.7784 | 77.84% |
| Androgen receptor binding | + | 0.6201 | 62.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6117 | 61.17% |
| Aromatase binding | + | 0.5986 | 59.86% |
| PPAR gamma | + | 0.7250 | 72.50% |
| Honey bee toxicity | - | 0.6725 | 67.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.8803 | 88.03% |
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 | 99.77% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.44% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.14% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.29% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.66% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.11% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.68% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.59% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.51% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.93% | 85.14% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.74% | 95.64% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.26% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.57% | 86.92% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.33% | 94.45% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.88% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.69% | 95.78% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.54% | 99.23% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.49% | 94.42% |
| CHEMBL3194 | P02766 | Transthyretin | 81.19% | 90.71% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.09% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44259131 |
| LOTUS | LTS0216654 |
| wikiData | Q105211573 |