Izuminoside A
| Internal ID | e054587d-80fd-46af-b52e-5f4dbb4eb9bd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 6-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=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)OC2=CC=CC3=NC4=C(C=CC=C4N=C32)C(=O)O)O)O)O |
| InChI | InChI=1S/C19H18N2O7/c1-8-15(22)16(23)17(24)19(27-8)28-12-7-3-6-11-14(12)21-10-5-2-4-9(18(25)26)13(10)20-11/h2-8,15-17,19,22-24H,1H3,(H,25,26)/t8-,15-,16+,17+,19-/m0/s1 |
| InChI Key | RNQLDRYNCNBADM-FJDUMQFWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H18N2O7 |
| Molecular Weight | 386.40 g/mol |
| Exact Mass | 386.11140092 g/mol |
| Topological Polar Surface Area (TPSA) | 142.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.69 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| CHEMBL2334065 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7617 | 76.17% |
| Caco-2 | - | 0.7895 | 78.95% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4835 | 48.35% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.5887 | 58.87% |
| P-glycoprotein inhibitior | - | 0.7502 | 75.02% |
| P-glycoprotein substrate | - | 0.9015 | 90.15% |
| CYP3A4 substrate | - | 0.5395 | 53.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8894 | 88.94% |
| CYP3A4 inhibition | - | 0.8814 | 88.14% |
| CYP2C9 inhibition | - | 0.9388 | 93.88% |
| CYP2C19 inhibition | - | 0.7417 | 74.17% |
| CYP2D6 inhibition | - | 0.9299 | 92.99% |
| CYP1A2 inhibition | + | 0.7073 | 70.73% |
| CYP2C8 inhibition | - | 0.5794 | 57.94% |
| CYP inhibitory promiscuity | - | 0.7305 | 73.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6378 | 63.78% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.8606 | 86.06% |
| Skin irritation | - | 0.7985 | 79.85% |
| Skin corrosion | - | 0.9575 | 95.75% |
| Ames mutagenesis | - | 0.5623 | 56.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7962 | 79.62% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8826 | 88.26% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6448 | 64.48% |
| Acute Oral Toxicity (c) | III | 0.6364 | 63.64% |
| Estrogen receptor binding | + | 0.6451 | 64.51% |
| Androgen receptor binding | - | 0.5087 | 50.87% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.7530 | 75.30% |
| Aromatase binding | + | 0.7166 | 71.66% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.8918 | 89.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7750 | 77.50% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 94.86% | 86.33% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 94.05% | 97.36% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.90% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.46% | 96.09% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 92.68% | 81.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.67% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.91% | 94.73% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.14% | 87.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.14% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.25% | 96.00% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 82.71% | 95.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.58% | 83.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52951786 |
| LOTUS | LTS0018790 |
| wikiData | Q105241772 |