N-[4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide
| Internal ID | 9f414158-7b20-4367-b3bd-b39e32e2ee04 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > N-acyl-alpha-hexosamines |
| IUPAC Name | N-[4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide |
| SMILES (Canonical) | CC(=O)NC1C(C(C(OC1OC2C(=C(C(=O)O2)C3=CC=CC=C3)C(C4=CC=CC=C4)O)COC)O)O |
| SMILES (Isomeric) | CC(=O)NC1C(C(C(OC1OC2C(=C(C(=O)O2)C3=CC=CC=C3)C(C4=CC=CC=C4)O)COC)O)O |
| InChI | InChI=1S/C26H29NO9/c1-14(28)27-20-23(31)22(30)17(13-33-2)34-26(20)36-25-19(21(29)16-11-7-4-8-12-16)18(24(32)35-25)15-9-5-3-6-10-15/h3-12,17,20-23,25-26,29-31H,13H2,1-2H3,(H,27,28) |
| InChI Key | XSWBPBRQMHQPEU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H29NO9 |
| Molecular Weight | 499.50 g/mol |
| Exact Mass | 499.18423150 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 0.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of N-[4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/2cbd7bf0-85ed-11ee-b1c1-0f6ead6d2443.jpg "2D Structure of N-[4,5-dihydroxy-2-[[3-[hydroxy(phenyl)methyl]-5-oxo-4-phenyl-2H-furan-2-yl]oxy]-6-(methoxymethyl)oxan-3-yl]acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7054 | 70.54% |
| Caco-2 | - | 0.8810 | 88.10% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6178 | 61.78% |
| OATP2B1 inhibitior | - | 0.7103 | 71.03% |
| OATP1B1 inhibitior | + | 0.8282 | 82.82% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7196 | 71.96% |
| P-glycoprotein inhibitior | + | 0.6984 | 69.84% |
| P-glycoprotein substrate | - | 0.6599 | 65.99% |
| CYP3A4 substrate | + | 0.6331 | 63.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8784 | 87.84% |
| CYP3A4 inhibition | - | 0.9397 | 93.97% |
| CYP2C9 inhibition | - | 0.7956 | 79.56% |
| CYP2C19 inhibition | - | 0.7577 | 75.77% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8567 | 85.67% |
| CYP2C8 inhibition | - | 0.6439 | 64.39% |
| CYP inhibitory promiscuity | - | 0.7718 | 77.18% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9457 | 94.57% |
| Skin irritation | - | 0.8078 | 80.78% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6916 | 69.16% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.5352 | 53.52% |
| skin sensitisation | - | 0.8508 | 85.08% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6227 | 62.27% |
| Acute Oral Toxicity (c) | III | 0.6085 | 60.85% |
| Estrogen receptor binding | + | 0.6205 | 62.05% |
| Androgen receptor binding | + | 0.5883 | 58.83% |
| Thyroid receptor binding | + | 0.5493 | 54.93% |
| Glucocorticoid receptor binding | + | 0.5625 | 56.25% |
| Aromatase binding | - | 0.6089 | 60.89% |
| PPAR gamma | + | 0.7223 | 72.23% |
| Honey bee toxicity | - | 0.7526 | 75.26% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8793 | 87.93% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.98% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.71% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.10% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.84% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.37% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.15% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.74% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.50% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.50% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.47% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.45% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.40% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.27% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163065502 |
| LOTUS | LTS0054059 |
| wikiData | Q104201323 |