2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 43300467-7a4d-412f-bfb0-d27b56410af7 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 2-[4,5-dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H30O11/c22-9-12-14(24)15(25)17(27)21(30-12)32-19-13(10-23)31-20(18(28)16(19)26)29-8-4-7-11-5-2-1-3-6-11/h1-7,12-28H,8-10H2 |
| InChI Key | USNYZEMLEKKCHR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O11 |
| Molecular Weight | 458.50 g/mol |
| Exact Mass | 458.17881177 g/mol |
| Topological Polar Surface Area (TPSA) | 179.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -2.66 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/18d11a30-82a5-11ee-9590-9b049c8381b4.jpg "2D Structure of 2-[4,5-Dihydroxy-2-(hydroxymethyl)-6-(3-phenylprop-2-enoxy)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9258 | 92.58% |
| Caco-2 | - | 0.8902 | 89.02% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.6619 | 66.19% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9660 | 96.60% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6587 | 65.87% |
| P-glycoprotein inhibitior | - | 0.7762 | 77.62% |
| P-glycoprotein substrate | - | 0.9492 | 94.92% |
| CYP3A4 substrate | - | 0.5095 | 50.95% |
| CYP2C9 substrate | + | 0.5790 | 57.90% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.9526 | 95.26% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.9145 | 91.45% |
| CYP1A2 inhibition | - | 0.9460 | 94.60% |
| CYP2C8 inhibition | - | 0.5867 | 58.67% |
| CYP inhibitory promiscuity | - | 0.7662 | 76.62% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6173 | 61.73% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9529 | 95.29% |
| Skin irritation | - | 0.8682 | 86.82% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7357 | 73.57% |
| Micronuclear | - | 0.7241 | 72.41% |
| Hepatotoxicity | - | 0.9341 | 93.41% |
| skin sensitisation | - | 0.8773 | 87.73% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.8250 | 82.50% |
| Acute Oral Toxicity (c) | III | 0.4708 | 47.08% |
| Estrogen receptor binding | - | 0.5068 | 50.68% |
| Androgen receptor binding | + | 0.5214 | 52.14% |
| Thyroid receptor binding | + | 0.5330 | 53.30% |
| Glucocorticoid receptor binding | - | 0.7046 | 70.46% |
| Aromatase binding | + | 0.7441 | 74.41% |
| PPAR gamma | + | 0.7512 | 75.12% |
| Honey bee toxicity | - | 0.7360 | 73.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | - | 0.5130 | 51.30% |
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 | 97.70% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.01% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.50% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.37% | 86.33% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 91.22% | 94.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.61% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.92% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.63% | 91.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.51% | 96.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.42% | 94.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.09% | 99.17% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.31% | 88.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.25% | 89.67% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75041559 |
| LOTUS | LTS0256311 |
| wikiData | Q105278376 |