(Z)-Syringin
| Internal ID | ebbbd8a0-8dc3-40f1-9db4-b193797f2211 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(Z)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol |
| SMILES (Canonical) | COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C\CO |
| InChI | InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3-/t12-,13-,14+,15-,17+/m1/s1 |
| InChI Key | QJVXKWHHAMZTBY-CZZVJJMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -1.11 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7647 | 76.47% |
| Caco-2 | - | 0.7662 | 76.62% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5745 | 57.45% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8815 | 88.15% |
| OATP1B3 inhibitior | + | 0.9758 | 97.58% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6182 | 61.82% |
| P-glycoprotein inhibitior | - | 0.8035 | 80.35% |
| P-glycoprotein substrate | - | 0.9380 | 93.80% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | + | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.8036 | 80.36% |
| CYP3A4 inhibition | - | 0.8365 | 83.65% |
| CYP2C9 inhibition | - | 0.8747 | 87.47% |
| CYP2C19 inhibition | - | 0.8028 | 80.28% |
| CYP2D6 inhibition | - | 0.8823 | 88.23% |
| CYP1A2 inhibition | - | 0.8547 | 85.47% |
| CYP2C8 inhibition | - | 0.6228 | 62.28% |
| CYP inhibitory promiscuity | - | 0.5682 | 56.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6989 | 69.89% |
| Eye corrosion | - | 0.9891 | 98.91% |
| Eye irritation | - | 0.9548 | 95.48% |
| Skin irritation | - | 0.8447 | 84.47% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5287 | 52.87% |
| Micronuclear | - | 0.5641 | 56.41% |
| Hepatotoxicity | - | 0.7822 | 78.22% |
| skin sensitisation | - | 0.8206 | 82.06% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7048 | 70.48% |
| Acute Oral Toxicity (c) | III | 0.7551 | 75.51% |
| Estrogen receptor binding | - | 0.5751 | 57.51% |
| Androgen receptor binding | - | 0.6162 | 61.62% |
| Thyroid receptor binding | + | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | + | 0.7372 | 73.72% |
| Aromatase binding | - | 0.5698 | 56.98% |
| PPAR gamma | + | 0.6711 | 67.11% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.3835 | 38.35% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.07% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.42% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.89% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.32% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.43% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.57% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.15% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 85.32% | 86.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.20% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.08% | 89.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9799599 |
| NPASS | NPC93201 |
| LOTUS | LTS0220932 |
| wikiData | Q105222915 |