(2S,3R,4R,5S,6R)-2-(3-Heptyl-5-Hydroxyphenoxy)-6-(Hydroxymethyl)-5-Methoxyoxane-3,4-Diol
| Internal ID | 7ea50272-deea-4ad0-9f2f-9a63cfc96c9b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | (2S,3R,4R,5S,6R)-2-(3-heptyl-5-hydroxyphenoxy)-6-(hydroxymethyl)-5-methoxyoxane-3,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O7/c1-3-4-5-6-7-8-13-9-14(22)11-15(10-13)26-20-18(24)17(23)19(25-2)16(12-21)27-20/h9-11,16-24H,3-8,12H2,1-2H3/t16-,17-,18-,19-,20-/m1/s1 |
| InChI Key | IMVDVEDFXTVNLD-LASHMREHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O7 |
| Molecular Weight | 384.50 g/mol |
| Exact Mass | 384.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 109.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6824 | 68.24% |
| Caco-2 | - | 0.5942 | 59.42% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7843 | 78.43% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8652 | 86.52% |
| OATP1B3 inhibitior | + | 0.8901 | 89.01% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9086 | 90.86% |
| P-glycoprotein inhibitior | - | 0.7487 | 74.87% |
| P-glycoprotein substrate | - | 0.6798 | 67.98% |
| CYP3A4 substrate | + | 0.6159 | 61.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | + | 0.5852 | 58.52% |
| CYP2C9 inhibition | - | 0.8456 | 84.56% |
| CYP2C19 inhibition | + | 0.5207 | 52.07% |
| CYP2D6 inhibition | - | 0.8912 | 89.12% |
| CYP1A2 inhibition | - | 0.6603 | 66.03% |
| CYP2C8 inhibition | + | 0.5774 | 57.74% |
| CYP inhibitory promiscuity | - | 0.6988 | 69.88% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.7355 | 73.55% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9478 | 94.78% |
| Skin irritation | - | 0.7810 | 78.10% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7201 | 72.01% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7895 | 78.95% |
| skin sensitisation | - | 0.8356 | 83.56% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6815 | 68.15% |
| Acute Oral Toxicity (c) | III | 0.6825 | 68.25% |
| Estrogen receptor binding | - | 0.6025 | 60.25% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.5964 | 59.64% |
| Glucocorticoid receptor binding | - | 0.5964 | 59.64% |
| Aromatase binding | + | 0.5258 | 52.58% |
| PPAR gamma | - | 0.5752 | 57.52% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6193 | 61.93% |
| Fish aquatic toxicity | + | 0.9343 | 93.43% |
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 | 98.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.90% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.25% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.03% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.83% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.21% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.40% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.34% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.99% | 91.49% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.02% | 95.89% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 85.24% | 92.68% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.08% | 92.86% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.34% | 80.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.06% | 86.92% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.64% | 89.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.35% | 92.50% |
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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| There are no matching plants. |
| PubChem | 24878796 |
| LOTUS | LTS0178162 |
| wikiData | Q105115942 |