Izuminoside C
| Internal ID | eb0f0a08-2ad8-4d1d-857f-6dec65097245 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinoxalines > Phenazines and derivatives |
| IUPAC Name | 6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycarbonylphenazine-1-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)C2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O)O)O)O |
| InChI | InChI=1S/C20H18N2O8/c1-8-15(23)16(24)17(25)20(29-8)30-19(28)10-5-3-7-12-14(10)22-11-6-2-4-9(18(26)27)13(11)21-12/h2-8,15-17,20,23-25H,1H3,(H,26,27)/t8-,15-,16+,17+,20-/m0/s1 |
| InChI Key | SGGGJKQJIYHFPK-UYNCEFMMSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H18N2O8 |
| Molecular Weight | 414.40 g/mol |
| Exact Mass | 414.10631554 g/mol |
| Topological Polar Surface Area (TPSA) | 159.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.47 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL2334064 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6362 | 63.62% |
| Caco-2 | - | 0.8312 | 83.12% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.4974 | 49.74% |
| OATP2B1 inhibitior | - | 0.5687 | 56.87% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5331 | 53.31% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | - | 0.9258 | 92.58% |
| CYP3A4 substrate | - | 0.5498 | 54.98% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8798 | 87.98% |
| CYP3A4 inhibition | - | 0.9302 | 93.02% |
| CYP2C9 inhibition | - | 0.9626 | 96.26% |
| CYP2C19 inhibition | - | 0.8788 | 87.88% |
| CYP2D6 inhibition | - | 0.9552 | 95.52% |
| CYP1A2 inhibition | - | 0.5406 | 54.06% |
| CYP2C8 inhibition | + | 0.4695 | 46.95% |
| CYP inhibitory promiscuity | - | 0.9256 | 92.56% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5976 | 59.76% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.8041 | 80.41% |
| Skin corrosion | - | 0.9554 | 95.54% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8248 | 82.48% |
| Micronuclear | + | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6072 | 60.72% |
| skin sensitisation | - | 0.9146 | 91.46% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6296 | 62.96% |
| Acute Oral Toxicity (c) | III | 0.5649 | 56.49% |
| Estrogen receptor binding | + | 0.6639 | 66.39% |
| Androgen receptor binding | + | 0.5317 | 53.17% |
| Thyroid receptor binding | + | 0.5441 | 54.41% |
| Glucocorticoid receptor binding | + | 0.7309 | 73.09% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7050 | 70.50% |
| Honey bee toxicity | - | 0.9262 | 92.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7950 | 79.50% |
| Fish aquatic toxicity | - | 0.4392 | 43.92% |
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 | 97.01% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.77% | 86.33% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.73% | 87.67% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.62% | 97.36% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.46% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.18% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.16% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.09% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.67% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.46% | 83.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.92% | 95.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.39% | 93.56% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.52% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52921505 |
| LOTUS | LTS0159306 |
| wikiData | Q105252296 |