Ascaroside B
| Internal ID | 456d5b8e-ce60-42e6-a487-ac7e64d21740 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses |
| IUPAC Name | (2R,3R,5R,6S)-2-(6-hydroxyhentriacontan-2-yloxy)-6-methyloxane-3,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H74O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-34(38)30-27-28-32(2)41-37-36(40)31-35(39)33(3)42-37/h32-40H,4-31H2,1-3H3/t32?,33-,34?,35+,36+,37+/m0/s1 |
| InChI Key | ZHQGZAGCRJWKCK-NWNZWMTCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H74O5 |
| Molecular Weight | 599.00 g/mol |
| Exact Mass | 598.55362546 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 13.50 |
| Atomic LogP (AlogP) | 10.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 30 |
| 11002-16-7 |
| alpha-L-arabino-Hexopyranoside, 5-hydroxy-1-methyltriacontyl 3,6-dideoxy- |
| DTXSID10149116 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6280 | 62.80% |
| Caco-2 | - | 0.7878 | 78.78% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.6605 | 66.05% |
| OATP2B1 inhibitior | + | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.9395 | 93.95% |
| OATP1B3 inhibitior | + | 0.8984 | 89.84% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5770 | 57.70% |
| P-glycoprotein inhibitior | - | 0.4524 | 45.24% |
| P-glycoprotein substrate | - | 0.5638 | 56.38% |
| CYP3A4 substrate | + | 0.5641 | 56.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7762 | 77.62% |
| CYP3A4 inhibition | - | 0.6379 | 63.79% |
| CYP2C9 inhibition | - | 0.8874 | 88.74% |
| CYP2C19 inhibition | - | 0.6327 | 63.27% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.9166 | 91.66% |
| CYP2C8 inhibition | - | 0.8662 | 86.62% |
| CYP inhibitory promiscuity | - | 0.9140 | 91.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7591 | 75.91% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8549 | 85.49% |
| Skin irritation | - | 0.6660 | 66.60% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | - | 0.8060 | 80.60% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4778 | 47.78% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5552 | 55.52% |
| skin sensitisation | - | 0.8322 | 83.22% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5970 | 59.70% |
| Acute Oral Toxicity (c) | III | 0.6040 | 60.40% |
| Estrogen receptor binding | + | 0.6887 | 68.87% |
| Androgen receptor binding | - | 0.6659 | 66.59% |
| Thyroid receptor binding | - | 0.5511 | 55.11% |
| Glucocorticoid receptor binding | - | 0.5869 | 58.69% |
| Aromatase binding | - | 0.4946 | 49.46% |
| PPAR gamma | + | 0.6096 | 60.96% |
| Honey bee toxicity | - | 0.9366 | 93.66% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5575 | 55.75% |
| Fish aquatic toxicity | + | 0.8211 | 82.11% |
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 | 97.52% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.78% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.18% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 94.77% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.71% | 97.29% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.09% | 98.03% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.49% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.89% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.95% | 90.24% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.84% | 100.00% |
| CHEMBL3045 | P05771 | Protein kinase C beta | 85.28% | 97.63% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.15% | 87.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.83% | 96.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.74% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.56% | 99.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.57% | 91.81% |
| CHEMBL240 | Q12809 | HERG | 81.83% | 89.76% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.43% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.41% | 96.00% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 80.86% | 80.33% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 80.39% | 97.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 44151568 |
| LOTUS | LTS0009992 |
| wikiData | Q83014798 |