1-O-methyl-6-O-(alpha-D-ribofuranosyl)emodin
| Internal ID | e68025b6-4c43-4fa8-bcf0-30651743421f |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-6-methylanthracene-9,10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1 |
| InChI Key | YSOKOLXNOPRZHN-STCFGPAYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O9 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 143.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.30 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7372 | 73.72% |
| Caco-2 | - | 0.8018 | 80.18% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5948 | 59.48% |
| OATP2B1 inhibitior | - | 0.5714 | 57.14% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9493 | 94.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7361 | 73.61% |
| P-glycoprotein inhibitior | - | 0.7129 | 71.29% |
| P-glycoprotein substrate | - | 0.8756 | 87.56% |
| CYP3A4 substrate | + | 0.5956 | 59.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8495 | 84.95% |
| CYP3A4 inhibition | - | 0.7966 | 79.66% |
| CYP2C9 inhibition | - | 0.6834 | 68.34% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9331 | 93.31% |
| CYP1A2 inhibition | - | 0.7038 | 70.38% |
| CYP2C8 inhibition | - | 0.5981 | 59.81% |
| CYP inhibitory promiscuity | - | 0.6523 | 65.23% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9643 | 96.43% |
| Carcinogenicity (trinary) | Non-required | 0.6553 | 65.53% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8532 | 85.32% |
| Skin irritation | - | 0.8374 | 83.74% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | + | 0.7336 | 73.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6416 | 64.16% |
| Micronuclear | + | 0.6433 | 64.33% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | - | 0.8564 | 85.64% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7574 | 75.74% |
| Acute Oral Toxicity (c) | III | 0.6139 | 61.39% |
| Estrogen receptor binding | + | 0.7665 | 76.65% |
| Androgen receptor binding | - | 0.5930 | 59.30% |
| Thyroid receptor binding | - | 0.5465 | 54.65% |
| Glucocorticoid receptor binding | + | 0.6126 | 61.26% |
| Aromatase binding | + | 0.6110 | 61.10% |
| PPAR gamma | + | 0.6188 | 61.88% |
| Honey bee toxicity | - | 0.7825 | 78.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 | 97.38% | 91.11% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 96.25% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.97% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.91% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.09% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.78% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.63% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.38% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.29% | 99.23% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.56% | 99.15% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.79% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.61% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.12% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.57% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.28% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.47% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.86% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.65% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.80% | 91.49% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.65% | 96.09% |
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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| There are no matching plants. |
| PubChem | 139589439 |
| LOTUS | LTS0051121 |
| wikiData | Q105360364 |