Solphenazine E
| Internal ID | 215de7e1-b859-416e-a251-657d642920ef |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | methyl 6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)OC)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)OC)O)O)O |
| InChI | InChI=1S/C20H20N2O7/c1-9-16(23)17(24)18(25)20(28-9)29-13-8-4-7-12-15(13)22-11-6-3-5-10(14(11)21-12)19(26)27-2/h3-9,16-18,20,23-25H,1-2H3/t9-,16-,17+,18+,20-/m0/s1 |
| InChI Key | DQMHWXICIWIMRA-WZHKTHIMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H20N2O7 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.12705098 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.78 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| Sophenazine E |
| CHEMBL2334062 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6555 | 65.55% |
| Caco-2 | - | 0.6882 | 68.82% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4387 | 43.87% |
| OATP2B1 inhibitior | - | 0.7182 | 71.82% |
| OATP1B1 inhibitior | + | 0.9526 | 95.26% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.6110 | 61.10% |
| P-glycoprotein substrate | - | 0.8109 | 81.09% |
| CYP3A4 substrate | + | 0.5753 | 57.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8690 | 86.90% |
| CYP3A4 inhibition | - | 0.8175 | 81.75% |
| CYP2C9 inhibition | - | 0.9614 | 96.14% |
| CYP2C19 inhibition | - | 0.7399 | 73.99% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.5212 | 52.12% |
| CYP inhibitory promiscuity | - | 0.7258 | 72.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9413 | 94.13% |
| Skin irritation | - | 0.8121 | 81.21% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6330 | 63.30% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.9003 | 90.03% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.7175 | 71.75% |
| Acute Oral Toxicity (c) | III | 0.6419 | 64.19% |
| Estrogen receptor binding | + | 0.7436 | 74.36% |
| Androgen receptor binding | - | 0.5389 | 53.89% |
| Thyroid receptor binding | + | 0.6730 | 67.30% |
| Glucocorticoid receptor binding | + | 0.7485 | 74.85% |
| Aromatase binding | + | 0.6881 | 68.81% |
| PPAR gamma | + | 0.6384 | 63.84% |
| Honey bee toxicity | - | 0.8872 | 88.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.6055 | 60.55% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.25% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.70% | 99.23% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.42% | 81.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.76% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.68% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.25% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.11% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.68% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.86% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.56% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.35% | 91.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.24% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.12% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.82% | 87.67% |
| CHEMBL5028 | O14672 | ADAM10 | 80.29% | 97.50% |
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 | 71524393 |
| LOTUS | LTS0017452 |
| wikiData | Q75065586 |