(2R)-2-(1-hydroxypentadecoxy)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-5-one
| Internal ID | 31c9d7b0-bb4e-4ae4-8119-f1cade3432c2 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R)-2-(1-hydroxypentadecoxy)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C40H78O9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33(42)29-30-34(32-47-40-39(46)38(45)37(44)35(31-41)49-40)48-36(43)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-41,43-46H,3-32H2,1-2H3/t34-,35?,36?,37?,38?,39?,40?/m1/s1 |
| InChI Key | GBQUQSKKACZIKD-SZWHYMJSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C40H78O9 |
| Molecular Weight | 703.00 g/mol |
| Exact Mass | 702.56458406 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 8.04 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 35 |
| There are no found synonyms. |
![2D Structure of (2R)-2-(1-hydroxypentadecoxy)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1-hydroxypentadecoxy-1-345-trihydroxy-6-hydroxymethyloxan-2-yloxynonadecan-5-one.jpg "2D Structure of (2R)-2-(1-hydroxypentadecoxy)-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadecan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6182 | 61.82% |
| Caco-2 | - | 0.8383 | 83.83% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.8349 | 83.49% |
| OATP2B1 inhibitior | - | 0.5659 | 56.59% |
| OATP1B1 inhibitior | + | 0.8826 | 88.26% |
| OATP1B3 inhibitior | + | 0.9093 | 90.93% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8033 | 80.33% |
| P-glycoprotein inhibitior | + | 0.5949 | 59.49% |
| P-glycoprotein substrate | - | 0.7379 | 73.79% |
| CYP3A4 substrate | + | 0.6137 | 61.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.7402 | 74.02% |
| CYP2C9 inhibition | - | 0.9088 | 90.88% |
| CYP2C19 inhibition | - | 0.8162 | 81.62% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.7269 | 72.69% |
| CYP inhibitory promiscuity | - | 0.9710 | 97.10% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7647 | 76.47% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.8429 | 84.29% |
| Skin irritation | - | 0.8013 | 80.13% |
| Skin corrosion | - | 0.9696 | 96.96% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4160 | 41.60% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.7000 | 70.00% |
| skin sensitisation | - | 0.9070 | 90.70% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.4860 | 48.60% |
| Acute Oral Toxicity (c) | III | 0.5846 | 58.46% |
| Estrogen receptor binding | + | 0.7094 | 70.94% |
| Androgen receptor binding | - | 0.5594 | 55.94% |
| Thyroid receptor binding | - | 0.6527 | 65.27% |
| Glucocorticoid receptor binding | - | 0.7276 | 72.76% |
| Aromatase binding | + | 0.5619 | 56.19% |
| PPAR gamma | + | 0.5547 | 55.47% |
| Honey bee toxicity | - | 0.8661 | 86.61% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5839 | 58.39% |
| Fish aquatic toxicity | + | 0.7394 | 73.94% |
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 | 97.93% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 97.70% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.45% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.36% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.07% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.09% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.79% | 95.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 93.16% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.68% | 92.08% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.63% | 97.25% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.94% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 89.57% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.16% | 92.86% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.17% | 96.47% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.83% | 94.73% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.55% | 82.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.24% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.99% | 96.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.41% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.30% | 91.81% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.17% | 91.24% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.56% | 93.31% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 81.49% | 95.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.89% | 94.33% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.65% | 97.79% |
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 | 162821146 |
| LOTUS | LTS0010337 |
| wikiData | Q105006034 |