4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid
| Internal ID | f1feeff1-c913-498e-8978-e9796dc7496e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 4-methylsulfanyl-6-[(2S,3S,5R)-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)SC)C(=O)O)O)O)O |
| SMILES (Isomeric) | CC1[C@@H](C([C@@H]([C@@H](O1)OC2=CC=CC3=NC4=C(C=CC(=C4N=C32)SC)C(=O)O)O)O)O |
| InChI | InChI=1S/C20H20N2O7S/c1-8-16(23)17(24)18(25)20(28-8)29-11-5-3-4-10-14(11)22-15-12(30-2)7-6-9(19(26)27)13(15)21-10/h3-8,16-18,20,23-25H,1-2H3,(H,26,27)/t8?,16-,17?,18-,20-/m0/s1 |
| InChI Key | VGDKDGBMEZJAMP-XQEYMWFJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N2O7S |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.09912215 g/mol |
| Topological Polar Surface Area (TPSA) | 168.00 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/4-methylsulfanyl-6-2s3s5r-345-trihydroxy-6-methyloxan-2-yloxyphenazine-1-carboxylic-acid.jpg "2D Structure of 4-methylsulfanyl-6-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenazine-1-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6468 | 64.68% |
| Caco-2 | - | 0.7753 | 77.53% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.4057 | 40.57% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.9469 | 94.69% |
| OATP1B3 inhibitior | + | 0.9298 | 92.98% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6386 | 63.86% |
| P-glycoprotein inhibitior | - | 0.7217 | 72.17% |
| P-glycoprotein substrate | - | 0.7433 | 74.33% |
| CYP3A4 substrate | + | 0.5449 | 54.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8763 | 87.63% |
| CYP3A4 inhibition | - | 0.7542 | 75.42% |
| CYP2C9 inhibition | - | 0.8323 | 83.23% |
| CYP2C19 inhibition | - | 0.5784 | 57.84% |
| CYP2D6 inhibition | - | 0.8666 | 86.66% |
| CYP1A2 inhibition | + | 0.6257 | 62.57% |
| CYP2C8 inhibition | + | 0.5329 | 53.29% |
| CYP inhibitory promiscuity | - | 0.6050 | 60.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9055 | 90.55% |
| Skin irritation | - | 0.7906 | 79.06% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5523 | 55.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6925 | 69.25% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8731 | 87.31% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6443 | 64.43% |
| Acute Oral Toxicity (c) | III | 0.6351 | 63.51% |
| Estrogen receptor binding | + | 0.7509 | 75.09% |
| Androgen receptor binding | + | 0.6851 | 68.51% |
| Thyroid receptor binding | + | 0.5993 | 59.93% |
| Glucocorticoid receptor binding | + | 0.7392 | 73.92% |
| Aromatase binding | + | 0.7393 | 73.93% |
| PPAR gamma | + | 0.6749 | 67.49% |
| Honey bee toxicity | - | 0.8085 | 80.85% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7050 | 70.50% |
| Fish aquatic toxicity | + | 0.6684 | 66.84% |
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 | 95.76% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 94.62% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.64% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.99% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 92.51% | 97.36% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 90.95% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.76% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.68% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.38% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.36% | 94.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.60% | 83.00% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.95% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903189 |
| LOTUS | LTS0098847 |
| wikiData | Q105285721 |