Solphenazine C
| Internal ID | 2582c6a9-cebf-4baf-a986-d24235dc4458 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | bis[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H32N2O14/c1-11-21(35)25(43-13(3)33)23(37)29(41-11)45-27(39)15-7-5-9-17-19(15)31-18-10-6-8-16(20(18)32-17)28(40)46-30-24(38)26(44-14(4)34)22(36)12(2)42-30/h5-12,21-26,29-30,35-38H,1-4H3/t11-,12-,21-,22-,23+,24+,25+,26+,29-,30-/m0/s1 |
| InChI Key | WGUFRJNLVMUOII-CTLOOQFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H32N2O14 |
| Molecular Weight | 644.60 g/mol |
| Exact Mass | 644.18535370 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.11 |
| H-Bond Acceptor | 16 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| Sophenazine C |
| CHEMBL2334060 |
| CHEBI:208647 |
| bis[(2S,3R,4R,5S,6S)-4-acetyloxy-3,5-dihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7193 | 71.93% |
| Caco-2 | - | 0.8543 | 85.43% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5106 | 51.06% |
| OATP2B1 inhibitior | - | 0.5645 | 56.45% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.8931 | 89.31% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9228 | 92.28% |
| P-glycoprotein inhibitior | + | 0.7557 | 75.57% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | + | 0.5494 | 54.94% |
| CYP2C9 substrate | - | 0.5984 | 59.84% |
| CYP2D6 substrate | - | 0.8687 | 86.87% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.9691 | 96.91% |
| CYP2C19 inhibition | - | 0.8907 | 89.07% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.7128 | 71.28% |
| CYP2C8 inhibition | - | 0.6810 | 68.10% |
| CYP inhibitory promiscuity | - | 0.8875 | 88.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4861 | 48.61% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9077 | 90.77% |
| Skin irritation | - | 0.8226 | 82.26% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3925 | 39.25% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.9220 | 92.20% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4777 | 47.77% |
| Acute Oral Toxicity (c) | III | 0.5907 | 59.07% |
| Estrogen receptor binding | + | 0.7674 | 76.74% |
| Androgen receptor binding | + | 0.6227 | 62.27% |
| Thyroid receptor binding | + | 0.5988 | 59.88% |
| Glucocorticoid receptor binding | + | 0.6937 | 69.37% |
| Aromatase binding | - | 0.5253 | 52.53% |
| PPAR gamma | + | 0.6932 | 69.32% |
| Honey bee toxicity | - | 0.9157 | 91.57% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6250 | 62.50% |
| Fish aquatic toxicity | - | 0.3955 | 39.55% |
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 |
|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 96.33% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.87% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.50% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.47% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.28% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.09% | 91.49% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.29% | 97.36% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.90% | 92.51% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 85.13% | 87.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.75% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.26% | 95.56% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.06% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71524391 |
| LOTUS | LTS0243724 |
| wikiData | Q77517706 |