Solphenazine A
| Internal ID | 172dfcda-147a-49cc-962a-da0b1f580f40 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | bis[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1,6-dicarboxylate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=C3C(=CC=C2)N=C4C(=N3)C=CC=C4C(=O)OC5C(C(C(C(O5)C)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=C3C(=CC=C2)N=C4C(=N3)C=CC=C4C(=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O |
| InChI | InChI=1S/C26H28N2O12/c1-9-17(29)19(31)21(33)25(37-9)39-23(35)11-5-3-7-13-15(11)27-14-8-4-6-12(16(14)28-13)24(36)40-26-22(34)20(32)18(30)10(2)38-26/h3-10,17-22,25-26,29-34H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,25-,26-/m0/s1 |
| InChI Key | JDJDBXTXLCFSLK-KZHZETPVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H28N2O12 |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.16422433 g/mol |
| Topological Polar Surface Area (TPSA) | 218.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.25 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| Sophenazine A |
| CHEMBL2334058 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5687 | 56.87% |
| Caco-2 | - | 0.8506 | 85.06% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5175 | 51.75% |
| OATP2B1 inhibitior | - | 0.8461 | 84.61% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6899 | 68.99% |
| P-glycoprotein inhibitior | + | 0.6529 | 65.29% |
| P-glycoprotein substrate | - | 0.9338 | 93.38% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8575 | 85.75% |
| CYP3A4 inhibition | - | 0.9070 | 90.70% |
| CYP2C9 inhibition | - | 0.9710 | 97.10% |
| CYP2C19 inhibition | - | 0.8886 | 88.86% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | - | 0.6126 | 61.26% |
| CYP inhibitory promiscuity | - | 0.9283 | 92.83% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5842 | 58.42% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8937 | 89.37% |
| Skin irritation | - | 0.8149 | 81.49% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5312 | 53.12% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6447 | 64.47% |
| skin sensitisation | - | 0.9154 | 91.54% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.5835 | 58.35% |
| Estrogen receptor binding | + | 0.6965 | 69.65% |
| Androgen receptor binding | + | 0.5706 | 57.06% |
| Thyroid receptor binding | + | 0.6116 | 61.16% |
| Glucocorticoid receptor binding | + | 0.6362 | 63.62% |
| Aromatase binding | - | 0.5223 | 52.23% |
| PPAR gamma | + | 0.7167 | 71.67% |
| Honey bee toxicity | - | 0.9398 | 93.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | - | 0.3793 | 37.93% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.71% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.38% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 93.87% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.64% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.28% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.61% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.62% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.47% | 91.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.19% | 87.67% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.46% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.07% | 95.56% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.24% | 85.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71524366 |
| LOTUS | LTS0238582 |
| wikiData | Q77387097 |