26-Hydroxy-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-one
| Internal ID | 04450e69-d2a7-4b53-b1ab-8005f9079bc0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 26-hydroxy-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H66O8/c1-28(36)23-21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-24-29(37)25-26-41-34-33(40)32(39)31(38)30(27-35)42-34/h29-35,37-40H,2-27H2,1H3 |
| InChI Key | YRVLLXQYRLZZTK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H66O8 |
| Molecular Weight | 602.90 g/mol |
| Exact Mass | 602.47576906 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of 26-Hydroxy-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/26-hydroxy-28-345-trihydroxy-6-hydroxymethyloxan-2-yloxyoctacosan-2-one.jpg "2D Structure of 26-Hydroxy-28-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7743 | 77.43% |
| Caco-2 | - | 0.8424 | 84.24% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8491 | 84.91% |
| OATP2B1 inhibitior | + | 0.5705 | 57.05% |
| OATP1B1 inhibitior | + | 0.9147 | 91.47% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.4924 | 49.24% |
| P-glycoprotein inhibitior | + | 0.5721 | 57.21% |
| P-glycoprotein substrate | - | 0.8702 | 87.02% |
| CYP3A4 substrate | + | 0.5757 | 57.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8596 | 85.96% |
| CYP3A4 inhibition | - | 0.9068 | 90.68% |
| CYP2C9 inhibition | - | 0.9249 | 92.49% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9383 | 93.83% |
| CYP1A2 inhibition | - | 0.8951 | 89.51% |
| CYP2C8 inhibition | - | 0.9122 | 91.22% |
| CYP inhibitory promiscuity | - | 0.9834 | 98.34% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7565 | 75.65% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.8429 | 84.29% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6991 | 69.91% |
| skin sensitisation | - | 0.9095 | 90.95% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4671 | 46.71% |
| Acute Oral Toxicity (c) | IV | 0.4951 | 49.51% |
| Estrogen receptor binding | + | 0.7002 | 70.02% |
| Androgen receptor binding | - | 0.7158 | 71.58% |
| Thyroid receptor binding | - | 0.5970 | 59.70% |
| Glucocorticoid receptor binding | - | 0.5981 | 59.81% |
| Aromatase binding | + | 0.5813 | 58.13% |
| PPAR gamma | + | 0.5772 | 57.72% |
| Honey bee toxicity | - | 0.8745 | 87.45% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7376 | 73.76% |
| Fish aquatic toxicity | - | 0.4096 | 40.96% |
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 | 98.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.02% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.97% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.84% | 94.73% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.61% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.21% | 96.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.87% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.58% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.42% | 89.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.04% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.88% | 96.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.74% | 91.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.26% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.07% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163026969 |
| LOTUS | LTS0010307 |
| wikiData | Q105353128 |