3-O-(2-O-alpha-D-Ribofuranosyl-alpha-D-ribofuranosyl)-alpha-D-ribofuranose
| Internal ID | 37533bdc-d99d-4762-aaed-bac32bcab41e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3R,4S,5R)-2-[(2R,3R,4R,5R)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O13/c16-1-4-7(19)9(21)14(25-4)28-12-8(20)5(2-17)26-15(12)27-11-6(3-18)24-13(23)10(11)22/h4-23H,1-3H2/t4-,5-,6-,7-,8-,9-,10-,11-,12-,13+,14-,15-/m1/s1 |
| InChI Key | DNQLAJVVANZDQA-HPRVZKPSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H26O13 |
| Molecular Weight | 414.36 g/mol |
| Exact Mass | 414.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 208.00 Ų |
| XlogP | -4.50 |
| Atomic LogP (AlogP) | -5.66 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 7 |
| (2R,3R,4S,5R)-2-[(2R,3R,4R,5R)-2-[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol |
| RefChem:935683 |
| GlyTouCan:G84859AD |
| G84859AD |
| 3-O-(2-O-alpha-D-Ribofuranosyl-alpha-D-ribofuranosyl)-alpha-D-ribofuranose |
| CHEBI:218031 |
| alpha-Ribf-(1->2)-alpha-Ribf-(1->3) -alpha-Ribf |
| alpha-Ribf-(1-->2)-alpha-Ribf-(1-->3) -alpha-Ribf |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8858 | 88.58% |
| Caco-2 | - | 0.8993 | 89.93% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6659 | 66.59% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9575 | 95.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9235 | 92.35% |
| P-glycoprotein inhibitior | - | 0.8892 | 88.92% |
| P-glycoprotein substrate | - | 0.9814 | 98.14% |
| CYP3A4 substrate | - | 0.5469 | 54.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | - | 0.9709 | 97.09% |
| CYP2C9 inhibition | - | 0.9304 | 93.04% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.8956 | 89.56% |
| CYP2C8 inhibition | - | 0.9227 | 92.27% |
| CYP inhibitory promiscuity | - | 0.9033 | 90.33% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5679 | 56.79% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.9376 | 93.76% |
| Skin irritation | - | 0.8530 | 85.30% |
| Skin corrosion | - | 0.9472 | 94.72% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7211 | 72.11% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.8000 | 80.00% |
| skin sensitisation | - | 0.9401 | 94.01% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6768 | 67.68% |
| Acute Oral Toxicity (c) | IV | 0.6645 | 66.45% |
| Estrogen receptor binding | - | 0.7076 | 70.76% |
| Androgen receptor binding | - | 0.5059 | 50.59% |
| Thyroid receptor binding | + | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | - | 0.8085 | 80.85% |
| Aromatase binding | + | 0.8036 | 80.36% |
| PPAR gamma | + | 0.5594 | 55.94% |
| Honey bee toxicity | - | 0.5509 | 55.09% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.9091 | 90.91% |
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 | 92.01% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.89% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.75% | 96.09% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 86.57% | 83.57% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.98% | 86.92% |
| CHEMBL3589 | P55263 | Adenosine kinase | 85.18% | 98.05% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.57% | 97.36% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 16680923 |
| LOTUS | LTS0021324 |
| wikiData | Q77501301 |