[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl acetate
| Internal ID | 68075025-990e-47b8-a1ee-5f23cee2e732 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O8/c1-10(3-4-12-5-7-13(20)8-6-12)25-18-17(23)16(22)15(21)14(26-18)9-24-11(2)19/h5-8,10,14-18,20-23H,3-4,9H2,1-2H3/t10-,14-,15-,16+,17-,18-/m1/s1 |
| InChI Key | NMWVITCXHMJFOY-MRFNCXEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O8 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s4s5r6r-345-trihydroxy-6-2r-4-4-hydroxyphenylbutan-2-yloxyoxan-2-ylmethyl-acetate.jpg "2D Structure of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5592 | 55.92% |
| Caco-2 | - | 0.7172 | 71.72% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8474 | 84.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.9030 | 90.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6541 | 65.41% |
| P-glycoprotein inhibitior | - | 0.7857 | 78.57% |
| P-glycoprotein substrate | - | 0.7285 | 72.85% |
| CYP3A4 substrate | + | 0.5936 | 59.36% |
| CYP2C9 substrate | - | 0.8088 | 80.88% |
| CYP2D6 substrate | - | 0.8680 | 86.80% |
| CYP3A4 inhibition | - | 0.7672 | 76.72% |
| CYP2C9 inhibition | - | 0.7182 | 71.82% |
| CYP2C19 inhibition | - | 0.8411 | 84.11% |
| CYP2D6 inhibition | - | 0.9008 | 90.08% |
| CYP1A2 inhibition | - | 0.6937 | 69.37% |
| CYP2C8 inhibition | - | 0.7241 | 72.41% |
| CYP inhibitory promiscuity | - | 0.7658 | 76.58% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7322 | 73.22% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9537 | 95.37% |
| Skin irritation | - | 0.7831 | 78.31% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4707 | 47.07% |
| Micronuclear | - | 0.8126 | 81.26% |
| Hepatotoxicity | - | 0.7843 | 78.43% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7111 | 71.11% |
| Acute Oral Toxicity (c) | III | 0.7578 | 75.78% |
| Estrogen receptor binding | + | 0.5852 | 58.52% |
| Androgen receptor binding | - | 0.5059 | 50.59% |
| Thyroid receptor binding | + | 0.5762 | 57.62% |
| Glucocorticoid receptor binding | - | 0.5213 | 52.13% |
| Aromatase binding | - | 0.6353 | 63.53% |
| PPAR gamma | - | 0.5854 | 58.54% |
| Honey bee toxicity | - | 0.8145 | 81.45% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7450 | 74.50% |
| Fish aquatic toxicity | + | 0.8978 | 89.78% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.13% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.43% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.89% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.00% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.07% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.84% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.68% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.99% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.34% | 97.21% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 86.72% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.68% | 94.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.71% | 85.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.92% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.91% | 98.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.13% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.00% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.76% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.02% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191198 |
| LOTUS | LTS0180683 |
| wikiData | Q105182004 |