25-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-3-one
| Internal ID | c2185664-4a55-45b3-9314-dce3bf9df1d2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | 25-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H62O8/c1-26(34)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-27(35)23-24-39-32-31(38)30(37)29(36)28(25-33)40-32/h26,28-34,36-38H,2-25H2,1H3 |
| InChI Key | ZAOCREGSHHBKIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H62O8 |
| Molecular Weight | 574.80 g/mol |
| Exact Mass | 574.44446893 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 5.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 27 |
| There are no found synonyms. |
![2D Structure of 25-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/25-hydroxy-1-345-trihydroxy-6-hydroxymethyloxan-2-yloxyhexacosan-3-one.jpg "2D Structure of 25-Hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7743 | 77.43% |
| Caco-2 | - | 0.8384 | 83.84% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8491 | 84.91% |
| OATP2B1 inhibitior | + | 0.5706 | 57.06% |
| OATP1B1 inhibitior | + | 0.9183 | 91.83% |
| OATP1B3 inhibitior | + | 0.9187 | 91.87% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.4665 | 46.65% |
| P-glycoprotein substrate | - | 0.8938 | 89.38% |
| CYP3A4 substrate | + | 0.5877 | 58.77% |
| 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 | - | 0.9184 | 91.84% |
| 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 | - | 0.8378 | 83.78% |
| Skin irritation | - | 0.7773 | 77.73% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4445 | 44.45% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7792 | 77.92% |
| skin sensitisation | - | 0.9095 | 90.95% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6573 | 65.73% |
| Acute Oral Toxicity (c) | IV | 0.4951 | 49.51% |
| Estrogen receptor binding | + | 0.6804 | 68.04% |
| Androgen receptor binding | - | 0.6826 | 68.26% |
| Thyroid receptor binding | - | 0.6607 | 66.07% |
| Glucocorticoid receptor binding | - | 0.6266 | 62.66% |
| Aromatase binding | - | 0.5606 | 56.06% |
| PPAR gamma | + | 0.6172 | 61.72% |
| Honey bee toxicity | - | 0.8256 | 82.56% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7545 | 75.45% |
| 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 | 98.35% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.39% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.67% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.42% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.74% | 96.47% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.69% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 88.71% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 87.29% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.93% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.06% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.88% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.09% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.73% | 98.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.11% | 100.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.42% | 96.61% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73825568 |
| LOTUS | LTS0246079 |
| wikiData | Q104202252 |