Foliamangiferoside B
| Internal ID | 38647ac5-e67e-4ae6-bfc9-22380121094c |
| 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-hydroxy-3-methoxyphenyl)methanone |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)C2=C(C(=C(C=C2O)OC)C3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)C2=C(C(=C(C=C2O)OC)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H24O11/c1-30-11-5-8(3-4-9(11)23)16(25)14-10(24)6-12(31-2)15(18(14)27)21-20(29)19(28)17(26)13(7-22)32-21/h3-6,13,17,19-24,26-29H,7H2,1-2H3/t13-,17-,19+,20-,21+/m1/s1 |
| InChI Key | KSOWHVQOWQYKAL-RDZBXBSQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O11 |
| Molecular Weight | 452.40 g/mol |
| Exact Mass | 452.13186158 g/mol |
| Topological Polar Surface Area (TPSA) | 186.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5062 | 50.62% |
| Caco-2 | - | 0.8781 | 87.81% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7407 | 74.07% |
| OATP2B1 inhibitior | - | 0.5592 | 55.92% |
| OATP1B1 inhibitior | + | 0.7659 | 76.59% |
| OATP1B3 inhibitior | + | 0.9616 | 96.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7074 | 70.74% |
| P-glycoprotein inhibitior | - | 0.6988 | 69.88% |
| P-glycoprotein substrate | - | 0.7897 | 78.97% |
| CYP3A4 substrate | + | 0.5387 | 53.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8146 | 81.46% |
| CYP3A4 inhibition | - | 0.6974 | 69.74% |
| CYP2C9 inhibition | - | 0.8663 | 86.63% |
| CYP2C19 inhibition | - | 0.8227 | 82.27% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.7740 | 77.40% |
| CYP2C8 inhibition | + | 0.7185 | 71.85% |
| CYP inhibitory promiscuity | - | 0.5275 | 52.75% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.7615 | 76.15% |
| Eye corrosion | - | 0.9892 | 98.92% |
| Eye irritation | - | 0.7930 | 79.30% |
| Skin irritation | - | 0.8448 | 84.48% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.5419 | 54.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5356 | 53.56% |
| Micronuclear | + | 0.5959 | 59.59% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9005 | 90.05% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8247 | 82.47% |
| Acute Oral Toxicity (c) | III | 0.7645 | 76.45% |
| Estrogen receptor binding | + | 0.7439 | 74.39% |
| Androgen receptor binding | + | 0.5770 | 57.70% |
| Thyroid receptor binding | + | 0.5716 | 57.16% |
| Glucocorticoid receptor binding | + | 0.7253 | 72.53% |
| Aromatase binding | - | 0.5783 | 57.83% |
| PPAR gamma | + | 0.5301 | 53.01% |
| Honey bee toxicity | - | 0.9269 | 92.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.6449 | 64.49% |
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 | 98.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.49% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.34% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.11% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.78% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.46% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.82% | 96.00% |
| CHEMBL3194 | P02766 | Transthyretin | 86.49% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.75% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.39% | 98.95% |
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compound!
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