Ascaroside A
| Internal ID | 66dc7de3-aa1f-48c6-aed8-5a35a4cb6bda |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2R,3R,5R,6S)-2-[(2R)-heptacosan-2-yl]oxy-6-methyloxane-3,5-diol |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC1C(CC(C(O1)C)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C)O[C@H]1[C@@H](C[C@H]([C@@H](O1)C)O)O |
| InChI | InChI=1S/C33H66O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29(2)36-33-32(35)28-31(34)30(3)37-33/h29-35H,4-28H2,1-3H3/t29-,30+,31-,32-,33-/m1/s1 |
| InChI Key | NPQMTKRPSYWPJJ-CVCQUZQZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H66O4 |
| Molecular Weight | 526.90 g/mol |
| Exact Mass | 526.49611058 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 13.00 |
| Atomic LogP (AlogP) | 9.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 26 |
| 11002-15-6 |
| DTXSID70911437 |
| Heptacosan-2-yl 3,6-dideoxyhexopyranoside |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7346 | 73.46% |
| Caco-2 | - | 0.7210 | 72.10% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5889 | 58.89% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9433 | 94.33% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5835 | 58.35% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.6615 | 66.15% |
| CYP3A4 substrate | + | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7762 | 77.62% |
| CYP3A4 inhibition | - | 0.7109 | 71.09% |
| CYP2C9 inhibition | - | 0.9246 | 92.46% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | - | 0.9277 | 92.77% |
| CYP2C8 inhibition | - | 0.9101 | 91.01% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7751 | 77.51% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8229 | 82.29% |
| Skin irritation | - | 0.6551 | 65.51% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.8160 | 81.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5377 | 53.77% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5004 | 50.04% |
| skin sensitisation | - | 0.7966 | 79.66% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5760 | 57.60% |
| Acute Oral Toxicity (c) | III | 0.7189 | 71.89% |
| Estrogen receptor binding | - | 0.4791 | 47.91% |
| Androgen receptor binding | - | 0.7005 | 70.05% |
| Thyroid receptor binding | - | 0.5341 | 53.41% |
| Glucocorticoid receptor binding | - | 0.6325 | 63.25% |
| Aromatase binding | - | 0.6282 | 62.82% |
| PPAR gamma | + | 0.6072 | 60.72% |
| Honey bee toxicity | - | 0.9489 | 94.89% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5851 | 58.51% |
| Fish aquatic toxicity | + | 0.7598 | 75.98% |
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 | 96.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.40% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.45% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.69% | 98.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.49% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.45% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.49% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.96% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.26% | 100.00% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.50% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.55% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.48% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.60% | 91.81% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.84% | 95.93% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.71% | 96.47% |
| CHEMBL240 | Q12809 | HERG | 82.51% | 89.76% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.33% | 87.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.74% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.33% | 94.73% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.89% | 97.31% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 80.83% | 97.63% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.80% | 80.33% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.09% | 94.66% |
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 | 72201056 |
| LOTUS | LTS0177555 |
| wikiData | Q82881567 |