3'-O-L-quinovosyl saphenate
| Internal ID | 9ec05ed6-35d9-4ca4-a192-f19b3acbf9fa |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | [(2R,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-(1-hydroxyethyl)phenazine-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H22N2O7/c1-9(24)11-5-3-7-13-15(11)22-14-8-4-6-12(16(14)23-13)20(27)30-19-17(25)10(2)29-21(28)18(19)26/h3-10,17-19,21,24-26,28H,1-2H3/t9?,10-,17-,18-,19+,21+/m0/s1 |
| InChI Key | PUQJQWLXPKZAPU-JFKCFUPHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H22N2O7 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.14270105 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.82 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| [(2R,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl] 6-(1-hydroxyethyl)phenazine-1-carboxylate |
| ((2R,3S,4R,5S,6S)-2,3,5-trihydroxy-6-methyloxan-4-yl) 6-(1-hydroxyethyl)phenazine-1-carboxylate |
| RefChem:90502 |
| CHEBI:203306 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6809 | 68.09% |
| Caco-2 | - | 0.7406 | 74.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5164 | 51.64% |
| OATP2B1 inhibitior | - | 0.7131 | 71.31% |
| OATP1B1 inhibitior | + | 0.9166 | 91.66% |
| OATP1B3 inhibitior | + | 0.9314 | 93.14% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.4852 | 48.52% |
| P-glycoprotein inhibitior | - | 0.6267 | 62.67% |
| P-glycoprotein substrate | - | 0.7942 | 79.42% |
| CYP3A4 substrate | + | 0.5706 | 57.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.9743 | 97.43% |
| CYP2C19 inhibition | - | 0.8521 | 85.21% |
| CYP2D6 inhibition | - | 0.9252 | 92.52% |
| CYP1A2 inhibition | - | 0.5615 | 56.15% |
| CYP2C8 inhibition | - | 0.7142 | 71.42% |
| CYP inhibitory promiscuity | - | 0.8503 | 85.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5883 | 58.83% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.9116 | 91.16% |
| Skin irritation | - | 0.8045 | 80.45% |
| Skin corrosion | - | 0.9635 | 96.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4482 | 44.82% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8967 | 89.67% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7130 | 71.30% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.6339 | 63.39% |
| Androgen receptor binding | - | 0.5291 | 52.91% |
| Thyroid receptor binding | + | 0.6065 | 60.65% |
| Glucocorticoid receptor binding | + | 0.7200 | 72.00% |
| Aromatase binding | + | 0.6426 | 64.26% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7450 | 74.50% |
| Fish aquatic toxicity | - | 0.4721 | 47.21% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.52% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.85% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.10% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.76% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.34% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.68% | 91.11% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.67% | 97.36% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.24% | 81.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.21% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.97% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.81% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.03% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.67% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.80% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15109441 |
| LOTUS | LTS0159355 |
| wikiData | Q77376797 |