Solphenazine D
| Internal ID | 488d2941-0314-4ec5-b33a-e01d083cf4fc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | [(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 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)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)OC2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)O)O |
| InChI | InChI=1S/C25H28N2O11/c1-9-17(28)19(30)21(32)24(35-9)37-14-8-4-7-13-16(14)27-12-6-3-5-11(15(12)26-13)23(34)38-25-22(33)20(31)18(29)10(2)36-25/h3-10,17-22,24-25,28-33H,1-2H3/t9-,10-,17-,18-,19+,20+,21+,22+,24-,25-/m0/s1 |
| InChI Key | NWTDQEJBZQIDSM-MDDLDUBOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C25H28N2O11 |
| Molecular Weight | 532.50 g/mol |
| Exact Mass | 532.16930971 g/mol |
| Topological Polar Surface Area (TPSA) | 201.00 Ų |
| XlogP | -0.80 |
| Atomic LogP (AlogP) | -1.03 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| Sophenazine D |
| CHEMBL2334061 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6939 | 69.39% |
| Caco-2 | - | 0.8426 | 84.26% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5034 | 50.34% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9529 | 95.29% |
| OATP1B3 inhibitior | + | 0.9286 | 92.86% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein inhibitior | - | 0.4326 | 43.26% |
| P-glycoprotein substrate | - | 0.8621 | 86.21% |
| CYP3A4 substrate | + | 0.5722 | 57.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8667 | 86.67% |
| CYP3A4 inhibition | - | 0.8436 | 84.36% |
| CYP2C9 inhibition | - | 0.9586 | 95.86% |
| CYP2C19 inhibition | - | 0.7641 | 76.41% |
| CYP2D6 inhibition | - | 0.9146 | 91.46% |
| CYP1A2 inhibition | + | 0.5462 | 54.62% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.7454 | 74.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6283 | 62.83% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9015 | 90.15% |
| Skin irritation | - | 0.8098 | 80.98% |
| Skin corrosion | - | 0.9590 | 95.90% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4338 | 43.38% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6851 | 68.51% |
| skin sensitisation | - | 0.8877 | 88.77% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5344 | 53.44% |
| Acute Oral Toxicity (c) | III | 0.6321 | 63.21% |
| Estrogen receptor binding | + | 0.7732 | 77.32% |
| Androgen receptor binding | + | 0.5317 | 53.17% |
| Thyroid receptor binding | + | 0.6453 | 64.53% |
| Glucocorticoid receptor binding | + | 0.6989 | 69.89% |
| Aromatase binding | + | 0.5974 | 59.74% |
| PPAR gamma | + | 0.7000 | 70.00% |
| Honey bee toxicity | - | 0.8811 | 88.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6350 | 63.50% |
| Fish aquatic toxicity | - | 0.4410 | 44.10% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.41% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.22% | 97.36% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.40% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.35% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.28% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.09% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.73% | 81.11% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.12% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.99% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.97% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.03% | 100.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.00% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71524392 |
| LOTUS | LTS0034281 |
| wikiData | Q77384287 |