Rubrofusarin-6-O-alpha-D-ribofuranoside
| Internal ID | 36ab9e82-e617-46d2-8a7c-22ba980e2231 |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones > Naphthopyranone glycosides |
| IUPAC Name | 6-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-8-methoxy-2-methylbenzo[g]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O9/c1-8-3-11(22)16-12(27-8)5-9-4-10(26-2)6-13(15(9)18(16)24)28-20-19(25)17(23)14(7-21)29-20/h3-6,14,17,19-21,23-25H,7H2,1-2H3/t14-,17-,19-,20+/m1/s1 |
| InChI Key | SIZIWNVEXFRCBS-JRJVTICQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H20O9 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4870 | 48.70% |
| Caco-2 | - | 0.7345 | 73.45% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6655 | 66.55% |
| OATP2B1 inhibitior | - | 0.5630 | 56.30% |
| OATP1B1 inhibitior | + | 0.8674 | 86.74% |
| OATP1B3 inhibitior | + | 0.9499 | 94.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5058 | 50.58% |
| P-glycoprotein inhibitior | - | 0.7061 | 70.61% |
| P-glycoprotein substrate | - | 0.7614 | 76.14% |
| CYP3A4 substrate | + | 0.5942 | 59.42% |
| CYP2C9 substrate | - | 0.8740 | 87.40% |
| CYP2D6 substrate | - | 0.8547 | 85.47% |
| CYP3A4 inhibition | - | 0.8014 | 80.14% |
| CYP2C9 inhibition | - | 0.8991 | 89.91% |
| CYP2C19 inhibition | - | 0.8536 | 85.36% |
| CYP2D6 inhibition | - | 0.8590 | 85.90% |
| CYP1A2 inhibition | - | 0.8977 | 89.77% |
| CYP2C8 inhibition | - | 0.6847 | 68.47% |
| CYP inhibitory promiscuity | - | 0.6288 | 62.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5929 | 59.29% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9117 | 91.17% |
| Skin irritation | - | 0.8252 | 82.52% |
| Skin corrosion | - | 0.9622 | 96.22% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4560 | 45.60% |
| Micronuclear | + | 0.6133 | 61.33% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.8901 | 89.01% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7496 | 74.96% |
| Acute Oral Toxicity (c) | III | 0.7488 | 74.88% |
| Estrogen receptor binding | + | 0.8058 | 80.58% |
| Androgen receptor binding | + | 0.6311 | 63.11% |
| Thyroid receptor binding | + | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | + | 0.8033 | 80.33% |
| Aromatase binding | + | 0.7086 | 70.86% |
| PPAR gamma | + | 0.7112 | 71.12% |
| Honey bee toxicity | - | 0.8314 | 83.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7074 | 70.74% |
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 | 99.01% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.47% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.39% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.90% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.17% | 86.92% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.63% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.18% | 99.17% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.66% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.26% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.55% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.91% | 99.15% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.45% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.54% | 96.21% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.78% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.50% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.04% | 93.18% |
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 | 139587610 |
| LOTUS | LTS0003604 |
| wikiData | Q77570315 |