(2S,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | 15e729f4-80d7-497c-893a-47b293dc1b2d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2S,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H68O8/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/h28-40H,2-27H2,1H3/t28-,29-,30-,31-,32+,33-,34+/m1/s1 |
| InChI Key | NFLSAIRBIHMTCP-QPUCNMAQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C34H68O8 |
| Molecular Weight | 604.90 g/mol |
| Exact Mass | 604.49141912 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | 9.20 |
| Atomic LogP (AlogP) | 5.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 29 |
| There are no found synonyms. |
![2D Structure of (2S,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2s3r4s5s6r-2-3r27r-327-dihydroxyoctacosoxy-6-hydroxymethyloxane-345-triol.jpg "2D Structure of (2S,3R,4S,5S,6R)-2-[(3R,27R)-3,27-dihydroxyoctacosoxy]-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8386 | 83.86% |
| Caco-2 | - | 0.8317 | 83.17% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7776 | 77.76% |
| OATP2B1 inhibitior | + | 0.5665 | 56.65% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7590 | 75.90% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.8935 | 89.35% |
| CYP3A4 substrate | + | 0.5579 | 55.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8329 | 83.29% |
| CYP3A4 inhibition | - | 0.9183 | 91.83% |
| CYP2C9 inhibition | - | 0.9214 | 92.14% |
| CYP2C19 inhibition | - | 0.8745 | 87.45% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.9233 | 92.33% |
| CYP inhibitory promiscuity | - | 0.9789 | 97.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7341 | 73.41% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | - | 0.7635 | 76.35% |
| Skin corrosion | - | 0.9680 | 96.80% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3864 | 38.64% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7417 | 74.17% |
| skin sensitisation | - | 0.9000 | 90.00% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5665 | 56.65% |
| Acute Oral Toxicity (c) | IV | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.7014 | 70.14% |
| Androgen receptor binding | - | 0.6511 | 65.11% |
| Thyroid receptor binding | - | 0.5457 | 54.57% |
| Glucocorticoid receptor binding | - | 0.5756 | 57.56% |
| Aromatase binding | + | 0.5988 | 59.88% |
| PPAR gamma | + | 0.6007 | 60.07% |
| Honey bee toxicity | - | 0.8793 | 87.93% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.8674 | 86.74% |
| Fish aquatic toxicity | - | 0.5051 | 50.51% |
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 | 96.53% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.36% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.20% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.91% | 87.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.23% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.97% | 99.17% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.95% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.48% | 94.73% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.19% | 98.10% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.36% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.28% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.21% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.06% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.69% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102318032 |
| LOTUS | LTS0224124 |
| wikiData | Q105178540 |