Phenylethyl primeveroside
| Internal ID | 4db64959-bb97-4c95-9d3a-ea60c2a23661 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-(2-phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| SMILES (Canonical) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC=CC=C3)O)O)O)O)O)O |
| InChI | InChI=1S/C19H28O10/c20-11-8-27-18(16(24)13(11)21)28-9-12-14(22)15(23)17(25)19(29-12)26-7-6-10-4-2-1-3-5-10/h1-5,11-25H,6-9H2 |
| InChI Key | ZRGXCWYRIBRSQA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C19H28O10 |
| Molecular Weight | 416.40 g/mol |
| Exact Mass | 416.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | -2.20 |
| Atomic LogP (AlogP) | -2.49 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 7 |
| Compound NP-001284 |
| CHEBI:167926 |
| AKOS040740070 |
| NCGC00380502-01 |
| 2-(2-phenylethoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol |
| NCGC00380502-01_C19H28O10_beta-D-Glucopyranoside, 2-phenylethyl 6-O-beta-D-xylopyranosyl- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9226 | 92.26% |
| Caco-2 | - | 0.8263 | 82.63% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8042 | 80.42% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9161 | 91.61% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7291 | 72.91% |
| P-glycoprotein inhibitior | - | 0.8369 | 83.69% |
| P-glycoprotein substrate | - | 0.8712 | 87.12% |
| CYP3A4 substrate | + | 0.5338 | 53.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7727 | 77.27% |
| CYP3A4 inhibition | - | 0.9555 | 95.55% |
| CYP2C9 inhibition | - | 0.9162 | 91.62% |
| CYP2C19 inhibition | - | 0.8913 | 89.13% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.9427 | 94.27% |
| CYP2C8 inhibition | - | 0.5658 | 56.58% |
| CYP inhibitory promiscuity | - | 0.9544 | 95.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6430 | 64.30% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9378 | 93.78% |
| Skin irritation | - | 0.8469 | 84.69% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7046 | 70.46% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.8069 | 80.69% |
| skin sensitisation | - | 0.9076 | 90.76% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.9379 | 93.79% |
| Acute Oral Toxicity (c) | III | 0.6076 | 60.76% |
| Estrogen receptor binding | + | 0.5939 | 59.39% |
| Androgen receptor binding | - | 0.7197 | 71.97% |
| Thyroid receptor binding | + | 0.5765 | 57.65% |
| Glucocorticoid receptor binding | - | 0.6137 | 61.37% |
| Aromatase binding | + | 0.6959 | 69.59% |
| PPAR gamma | + | 0.7448 | 74.48% |
| Honey bee toxicity | - | 0.8208 | 82.08% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.6540 | 65.40% |
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% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 95.80% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.69% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.76% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.02% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.64% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.28% | 97.25% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.65% | 93.04% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.23% | 97.78% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 80.42% | 96.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| PubChem | 14704521 |
| LOTUS | LTS0027131 |
| wikiData | Q105381978 |