Foliamangiferoside A
| Internal ID | 75180269-b344-4cbb-837a-17a4941af4d1 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [2,6-dihydroxy-4-methoxy-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-hydroxyphenyl)methanone |
| SMILES (Canonical) | COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O)C3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | COC1=C(C(=C(C(=C1)O)C(=O)C2=CC=C(C=C2)O)O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C20H22O10/c1-29-11-6-10(23)13(15(24)8-2-4-9(22)5-3-8)17(26)14(11)20-19(28)18(27)16(25)12(7-21)30-20/h2-6,12,16,18-23,25-28H,7H2,1H3/t12-,16-,18+,19-,20+/m1/s1 |
| InChI Key | XASGDINAKYXGSY-PQSJUMPYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H22O10 |
| Molecular Weight | 422.40 g/mol |
| Exact Mass | 422.12129689 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | -0.44 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 5 |
| CHEMBL3233507 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5135 | 51.35% |
| Caco-2 | - | 0.9056 | 90.56% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7251 | 72.51% |
| OATP2B1 inhibitior | + | 0.5772 | 57.72% |
| OATP1B1 inhibitior | + | 0.7163 | 71.63% |
| OATP1B3 inhibitior | + | 0.9662 | 96.62% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.5834 | 58.34% |
| P-glycoprotein inhibitior | - | 0.7141 | 71.41% |
| P-glycoprotein substrate | - | 0.7445 | 74.45% |
| CYP3A4 substrate | + | 0.5571 | 55.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.7871 | 78.71% |
| CYP2C9 inhibition | - | 0.8327 | 83.27% |
| CYP2C19 inhibition | - | 0.8340 | 83.40% |
| CYP2D6 inhibition | - | 0.9235 | 92.35% |
| CYP1A2 inhibition | - | 0.8036 | 80.36% |
| CYP2C8 inhibition | + | 0.7866 | 78.66% |
| CYP inhibitory promiscuity | - | 0.5098 | 50.98% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7307 | 73.07% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8002 | 80.02% |
| Skin irritation | - | 0.8282 | 82.82% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.5919 | 59.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5856 | 58.56% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.8977 | 89.77% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6716 | 67.16% |
| Acute Oral Toxicity (c) | III | 0.7573 | 75.73% |
| Estrogen receptor binding | + | 0.6283 | 62.83% |
| Androgen receptor binding | + | 0.6473 | 64.73% |
| Thyroid receptor binding | + | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.6110 | 61.10% |
| Aromatase binding | - | 0.5268 | 52.68% |
| PPAR gamma | + | 0.5865 | 58.65% |
| Honey bee toxicity | - | 0.9110 | 91.10% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6849 | 68.49% |
| Fish aquatic toxicity | - | 0.4091 | 40.91% |
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 | 98.37% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.64% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.04% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.77% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 88.68% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.63% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.36% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.82% | 96.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.81% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
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compound!
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