1,6-phenazine-diol-D-arabinofuranosid
| Internal ID | 43e23e7d-1c23-4c80-89e5-bdc322828a01 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S)-2-(hydroxymethyl)-5-(6-hydroxyphenazin-1-yl)oxyoxolane-3,4-diol |
| SMILES (Canonical) | C1=CC2=C(C(=C1)O)N=C3C=CC=C(C3=N2)OC4C(C(C(O4)CO)O)O |
| SMILES (Isomeric) | C1=CC2=C(C(=C1)O)N=C3C=CC=C(C3=N2)OC4[C@H]([C@@H]([C@H](O4)CO)O)O |
| InChI | InChI=1S/C17H16N2O6/c20-7-12-15(22)16(23)17(25-12)24-11-6-2-4-9-14(11)19-8-3-1-5-10(21)13(8)18-9/h1-6,12,15-17,20-23H,7H2/t12-,15-,16+,17?/m1/s1 |
| InChI Key | FVOWQABXUMZLHH-AJSFGMTHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H16N2O6 |
| Molecular Weight | 344.32 g/mol |
| Exact Mass | 344.10083623 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| (2R,3S,4S)-2-(hydroxymethyl)-5-(6-hydroxyphenazin-1-yl)oxyoxolane-3,4-diol |
| RefChem:73645 |
| CHEBI:209853 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.4768 | 47.68% |
| Caco-2 | - | 0.8788 | 87.88% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4199 | 41.99% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9503 | 95.03% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7780 | 77.80% |
| P-glycoprotein substrate | - | 0.9369 | 93.69% |
| CYP3A4 substrate | + | 0.5268 | 52.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8405 | 84.05% |
| CYP3A4 inhibition | - | 0.9439 | 94.39% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.5300 | 53.00% |
| CYP2C8 inhibition | + | 0.4870 | 48.70% |
| CYP inhibitory promiscuity | - | 0.6315 | 63.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6023 | 60.23% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.8630 | 86.30% |
| Skin irritation | - | 0.8207 | 82.07% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5702 | 57.02% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.8742 | 87.42% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.6180 | 61.80% |
| Acute Oral Toxicity (c) | III | 0.5979 | 59.79% |
| Estrogen receptor binding | + | 0.6375 | 63.75% |
| Androgen receptor binding | + | 0.5801 | 58.01% |
| Thyroid receptor binding | + | 0.7162 | 71.62% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | + | 0.8598 | 85.98% |
| PPAR gamma | + | 0.7515 | 75.15% |
| Honey bee toxicity | - | 0.8637 | 86.37% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6950 | 69.50% |
| Fish aquatic toxicity | - | 0.7391 | 73.91% |
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 | 96.87% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.31% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.13% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.62% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.59% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.10% | 96.09% |
| CHEMBL3891 | P07384 | Calpain 1 | 86.73% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.47% | 97.36% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.80% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.63% | 95.93% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.33% | 99.17% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.31% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.83% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.20% | 95.83% |
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 | 139585773 |
| LOTUS | LTS0250034 |
| wikiData | Q77491366 |