(2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol
| Internal ID | 71522e75-26f9-4d13-8475-6b4fbfee076e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H70O5/c1-30(36)27-25-23-21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24-26-28-31(2)39-35-34(38)29-33(37)32(3)40-35/h30-38H,4-29H2,1-3H3/t30-,31-,32+,33-,34-,35-/m1/s1 |
| InChI Key | AZXRXSHFWUBVTK-AXLHTJFBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H70O5 |
| Molecular Weight | 570.90 g/mol |
| Exact Mass | 570.52232533 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 12.40 |
| Atomic LogP (AlogP) | 9.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 28 |
| There are no found synonyms. |
![2D Structure of (2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3r5r6s-2-2r28r-28-hydroxynonacosan-2-yloxy-6-methyloxane-35-diol.jpg "2D Structure of (2R,3R,5R,6S)-2-[(2R,28R)-28-hydroxynonacosan-2-yl]oxy-6-methyloxane-3,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5332 | 53.32% |
| Caco-2 | - | 0.7562 | 75.62% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7132 | 71.32% |
| OATP2B1 inhibitior | - | 0.5746 | 57.46% |
| OATP1B1 inhibitior | + | 0.9547 | 95.47% |
| OATP1B3 inhibitior | + | 0.9054 | 90.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.4406 | 44.06% |
| P-glycoprotein substrate | - | 0.6956 | 69.56% |
| CYP3A4 substrate | + | 0.5763 | 57.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7762 | 77.62% |
| CYP3A4 inhibition | - | 0.7928 | 79.28% |
| CYP2C9 inhibition | - | 0.9017 | 90.17% |
| CYP2C19 inhibition | - | 0.7596 | 75.96% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.9092 | 90.92% |
| CYP2C8 inhibition | - | 0.9409 | 94.09% |
| CYP inhibitory promiscuity | - | 0.9493 | 94.93% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7649 | 76.49% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.8663 | 86.63% |
| Skin irritation | - | 0.6561 | 65.61% |
| Skin corrosion | - | 0.9345 | 93.45% |
| Ames mutagenesis | - | 0.6660 | 66.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5126 | 51.26% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5047 | 50.47% |
| skin sensitisation | - | 0.8484 | 84.84% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | III | 0.5885 | 58.85% |
| Estrogen receptor binding | + | 0.6691 | 66.91% |
| Androgen receptor binding | - | 0.7661 | 76.61% |
| Thyroid receptor binding | - | 0.5642 | 56.42% |
| Glucocorticoid receptor binding | - | 0.6043 | 60.43% |
| Aromatase binding | - | 0.5801 | 58.01% |
| PPAR gamma | + | 0.6693 | 66.93% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7176 | 71.76% |
| Fish aquatic toxicity | + | 0.7399 | 73.99% |
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 | 97.22% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.38% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.60% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.57% | 85.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.96% | 97.79% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.99% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.52% | 95.89% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.47% | 97.31% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.34% | 97.29% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 83.10% | 94.66% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.69% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.23% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.10% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.55% | 92.95% |
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 | 163024280 |
| LOTUS | LTS0231048 |
| wikiData | Q104921998 |