2,4-dimethyl-3-pyrrolylcarbonyl alpha-L-rhamnopyranoside
| Internal ID | a6cc185b-8bab-4d53-aae3-6256737f50f6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,4-dimethyl-1H-pyrrole-3-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=C(NC=C2C)C)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=C(NC=C2C)C)O)O)O |
| InChI | InChI=1S/C13H19NO6/c1-5-4-14-6(2)8(5)12(18)20-13-11(17)10(16)9(15)7(3)19-13/h4,7,9-11,13-17H,1-3H3/t7-,9-,10+,11+,13-/m0/s1 |
| InChI Key | MQMFQDCHKXSJCD-SODMMLJRSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H19NO6 |
| Molecular Weight | 285.29 g/mol |
| Exact Mass | 285.12123733 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.38 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2,4-dimethyl-1H-pyrrole-3-carboxylate |
| ((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl) 2,4-dimethyl-1H-pyrrole-3-carboxylate |
| RefChem:82509 |
| CHEBI:199689 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5935 | 59.35% |
| Caco-2 | - | 0.6396 | 63.96% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6108 | 61.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9306 | 93.06% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9067 | 90.67% |
| P-glycoprotein inhibitior | - | 0.8846 | 88.46% |
| P-glycoprotein substrate | - | 0.9001 | 90.01% |
| CYP3A4 substrate | + | 0.5216 | 52.16% |
| CYP2C9 substrate | - | 0.5958 | 59.58% |
| CYP2D6 substrate | - | 0.8650 | 86.50% |
| CYP3A4 inhibition | - | 0.8341 | 83.41% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.6925 | 69.25% |
| CYP2D6 inhibition | - | 0.8323 | 83.23% |
| CYP1A2 inhibition | - | 0.6054 | 60.54% |
| CYP2C8 inhibition | - | 0.7648 | 76.48% |
| CYP inhibitory promiscuity | - | 0.7772 | 77.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9311 | 93.11% |
| Carcinogenicity (trinary) | Non-required | 0.5613 | 56.13% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.8809 | 88.09% |
| Skin irritation | - | 0.8186 | 81.86% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6813 | 68.13% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.6822 | 68.22% |
| skin sensitisation | - | 0.8632 | 86.32% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8722 | 87.22% |
| Acute Oral Toxicity (c) | III | 0.5114 | 51.14% |
| Estrogen receptor binding | - | 0.6269 | 62.69% |
| Androgen receptor binding | - | 0.8177 | 81.77% |
| Thyroid receptor binding | + | 0.5934 | 59.34% |
| Glucocorticoid receptor binding | - | 0.5626 | 56.26% |
| Aromatase binding | + | 0.5352 | 53.52% |
| PPAR gamma | - | 0.6269 | 62.69% |
| Honey bee toxicity | - | 0.9221 | 92.21% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.6712 | 67.12% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.25% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 90.78% | 97.36% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.20% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.94% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.88% | 98.95% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.82% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.78% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.94% | 93.65% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.15% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 10517241 |
| LOTUS | LTS0111072 |
| wikiData | Q75067472 |