2-(1-Propen-1-yl)-4-hydroxymethyl-3-furanylcarbonyla-L-Rhamnopyranoside
| Internal ID | c2ad8c06-d1b1-4f9e-9f03-53c7bd94b6c9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (3,4,5-trihydroxy-6-methyloxan-2-yl) 4-(hydroxymethyl)-2-[(E)-prop-1-enyl]furan-3-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O8/c1-3-4-9-10(8(5-16)6-21-9)14(20)23-15-13(19)12(18)11(17)7(2)22-15/h3-4,6-7,11-13,15-19H,5H2,1-2H3/b4-3+ |
| InChI Key | RMZBPHXCQGMGOD-ONEGZZNKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O8 |
| Molecular Weight | 328.31 g/mol |
| Exact Mass | 328.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 130.00 Ų |
| XlogP | -0.60 |
| Atomic LogP (AlogP) | -0.21 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4620 | 46.20% |
| Caco-2 | - | 0.7616 | 76.16% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7799 | 77.99% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8634 | 86.34% |
| OATP1B3 inhibitior | + | 0.9399 | 93.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9095 | 90.95% |
| P-glycoprotein inhibitior | - | 0.8681 | 86.81% |
| P-glycoprotein substrate | - | 0.8674 | 86.74% |
| CYP3A4 substrate | + | 0.5460 | 54.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8648 | 86.48% |
| CYP3A4 inhibition | - | 0.7328 | 73.28% |
| CYP2C9 inhibition | - | 0.8835 | 88.35% |
| CYP2C19 inhibition | - | 0.7904 | 79.04% |
| CYP2D6 inhibition | - | 0.9135 | 91.35% |
| CYP1A2 inhibition | - | 0.7852 | 78.52% |
| CYP2C8 inhibition | - | 0.6677 | 66.77% |
| CYP inhibitory promiscuity | - | 0.5242 | 52.42% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7308 | 73.08% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.8879 | 88.79% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | + | 0.6368 | 63.68% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7903 | 79.03% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6788 | 67.88% |
| skin sensitisation | - | 0.6926 | 69.26% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8301 | 83.01% |
| Acute Oral Toxicity (c) | III | 0.7039 | 70.39% |
| Estrogen receptor binding | - | 0.4759 | 47.59% |
| Androgen receptor binding | - | 0.5810 | 58.10% |
| Thyroid receptor binding | - | 0.5340 | 53.40% |
| Glucocorticoid receptor binding | - | 0.5206 | 52.06% |
| Aromatase binding | - | 0.5074 | 50.74% |
| PPAR gamma | - | 0.5802 | 58.02% |
| Honey bee toxicity | - | 0.8452 | 84.52% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7668 | 76.68% |
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 | 97.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.37% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.33% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.60% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.48% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.77% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.90% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.80% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.52% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.04% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587176 |
| LOTUS | LTS0201368 |
| wikiData | Q77559637 |