Rhamnosyllactone A
| Internal ID | c51b864e-988a-42ed-ad0e-7f63f1239093 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 6-methyl-8a-[[5-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-furan-3-yl]methyl]-3a,4,6,7-tetrahydro-3H-furo[3,4-c]oxepine-1,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O11/c1-8-3-12(21)20(11(6-27-8)7-29-19(20)26)4-10-5-28-17(25)16(10)31-18-15(24)14(23)13(22)9(2)30-18/h8-9,11,13-15,18,22-24H,3-7H2,1-2H3/t8?,9-,11?,13-,14+,15+,18-,20?/m0/s1 |
| InChI Key | FVWHVLWMEDLBBR-LQSSAWORSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O11 |
| Molecular Weight | 442.40 g/mol |
| Exact Mass | 442.14751164 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -1.70 |
| Atomic LogP (AlogP) | -1.43 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| 6-methyl-8a-[[5-oxo-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2H-furan-3-yl]methyl]-3a,4,6,7-tetrahydro-3H-furo[3,4-c]oxepine-1,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8160 | 81.60% |
| Caco-2 | - | 0.7338 | 73.38% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7845 | 78.45% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8296 | 82.96% |
| P-glycoprotein inhibitior | - | 0.6790 | 67.90% |
| P-glycoprotein substrate | - | 0.6261 | 62.61% |
| CYP3A4 substrate | + | 0.6425 | 64.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8950 | 89.50% |
| CYP3A4 inhibition | - | 0.9498 | 94.98% |
| CYP2C9 inhibition | - | 0.9057 | 90.57% |
| CYP2C19 inhibition | - | 0.8726 | 87.26% |
| CYP2D6 inhibition | - | 0.9384 | 93.84% |
| CYP1A2 inhibition | - | 0.8621 | 86.21% |
| CYP2C8 inhibition | - | 0.6412 | 64.12% |
| CYP inhibitory promiscuity | - | 0.9302 | 93.02% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6297 | 62.97% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.8923 | 89.23% |
| Skin irritation | - | 0.6955 | 69.55% |
| Skin corrosion | - | 0.9308 | 93.08% |
| Ames mutagenesis | + | 0.5446 | 54.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8011 | 80.11% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6520 | 65.20% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5370 | 53.70% |
| Acute Oral Toxicity (c) | III | 0.4010 | 40.10% |
| Estrogen receptor binding | + | 0.7361 | 73.61% |
| Androgen receptor binding | + | 0.6104 | 61.04% |
| Thyroid receptor binding | - | 0.5948 | 59.48% |
| Glucocorticoid receptor binding | + | 0.6272 | 62.72% |
| Aromatase binding | + | 0.5722 | 57.22% |
| PPAR gamma | - | 0.5453 | 54.53% |
| Honey bee toxicity | - | 0.8004 | 80.04% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5450 | 54.50% |
| Fish aquatic toxicity | + | 0.9735 | 97.35% |
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 | 95.35% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.78% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.03% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.51% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.32% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.06% | 89.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.20% | 89.63% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.92% | 97.36% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.78% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.85% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.12% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10575183 |
| LOTUS | LTS0156607 |
| wikiData | Q77494369 |